Dataset

Ergosta-4,22-dien-3-one; LC-ESI-QQQ; MS; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-CB000391 contains the MS mass spectrum of Ergosta-4,22-dien-3-one with the InChIkey OWYXOXZSAKVGHJ-LLOVBHQPSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,17-20,23-26H,9-16H2,1-6H3/b8-7+/t19?,20?,23?,24?,25?,26?,27-,28+/m0/s1
SMILES CC(C)C(C)/C=C/C(C)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
InChI Key OWYXOXZSAKVGHJ-LLOVBHQPSA-N
Molecular Formula C28H44O
Exact Mass 396.662 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_NPDepo-CB000391
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Author
Maintainer
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MetadataPublished 2018-04-04
Related Molecule
  • (10R,13R)-17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    139291999 pubchem
    Molport-046-854-330 molport
    The data in this table is sourced from UniChem at EBI.