Dataset

2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]-

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA03943 contains the MS2 mass spectrum of 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one with the InChIkey NKDFYOWSKOHCCO-XSFZOHFFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17?,19?,20?,21?,22-,24+,25+,26+,27+/m0/s1
SMILES CC(C)(O)CC[C@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)C[C@]4(C)C3CC[C@]12C
InChI Key NKDFYOWSKOHCCO-XSFZOHFFSA-N
Molecular Formula C27H44O7
Exact Mass 480.647 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-NGA03943
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MetadataPublished 2018-04-04
Related Molecule
  • (10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    139291981 PubChem
    The data in this table is sourced from UniChem at EBI.