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With a well-tuned and calibrated, high resolution MS instrument, a molecular formula(e) can be devised from the m/z for an ion peak. In cases where more than one molecular formula fits, knowing the accuracy of the MS instrument can help in narrowing down the choices. The first step is to identify the molecular ion peak...

Originally published in 2008, the underlying essence of a structure elucidation process is to structurally distinguish an unknown from a set of possible isomers. This is evident by the number of possible isomers for a given molecular formula. The chart below divides isomers into three groups: Structural/Constitutional/Regio, Spin and Stereo/Spatial isomers. Wikipedia links are included...

The structure elucidation of Biatractylonoid D (molecular formula C30H38O5) was carried out using 1D and 2D NMR (HSQC, HMBC and COSY) data in combination with comparison with spectra of similar compounds (biatractylonoids A-C).

The authors identified the structure of Salvicatone A in two stages, the second step being the use of Structure Elucidator Suite to validate the proposed structure.

Xiao-Wei and coworkers identified a new aspergillamide C (molecular formula C28H34N4O4). To elucidate the structure of this compound, 1D NMR, HSQC, HMBC, COSY and NOESY data were entered into Structure Elucidator Suite.

Le Goff et al reported the structural characterization of two novel alkylhydrazides produced by the bacterial strain Streptomyces sp. LMA-545. The structures were elucidated using 1D and 2D 1H and 13C NMR spectroscopic analysis and high-resolution mass spectrometry. 1H–15N NMR experiments were required for full structural elucidation. Here we investigate the structure elucidation of Geralcin A ( molecular formula C15H24N2O5), one of the three isolated novel compounds.

Monoterpene Indole Alkaloids (MIAs) are found in Alstonia scholaris R. Br. (Apocynaceae) which originates in South Asia. People in the area have been using the bark and leaves as traditional medicines. Zhu and co-workers successfully isolated a new MIA, Alistonitrine A (molecular formula C21H25N3O3), which possesses an unprecedented caged monoterpene indole skeleton.

Delicoferone A The fungi that colonize and reproduce in animal excrements are called Coprophilous fungi. They have specifically adapted to colonize in that environment, however, they can also be found on plants and soils when their spores are dispersed there. Jayanetti at co-workers [1] investigated cultures of such a fungus, the ex-type strain of Delitschia...

Using the traditional method of structure elucidation based on analysis of HSQC, HMBC and COSY data, the authors deduced a large part of the molecular structure, but the lack of carbons bearing hydrogen atoms prevented them to assemble the full structure. To alleviate this problem, ACD/Structure Elucidator was utilized in Trichopsistide A, molecular formula C23H29NO5.