Dataset

17alpha-Strophadogenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA05210 contains the MS2 mass spectrum of 17alpha-Strophadogenin with the InChIkey LKRKDJSHACERQF-NBJYSJMPSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C23H32O7/c1-20-5-3-15-16(4-7-22(28)9-14(25)2-6-21(15,22)12-24)23(20,29)10-17(26)19(20)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14?,15?,16?,17?,19-,20-,21+,22?,23?/m1/s1
SMILES C[C@]12CCC3C(CCC4(O)CC(O)CC[C@]34C=O)C1(O)CC(O)[C@H]2C1=CC(=O)OC1
InChI Key LKRKDJSHACERQF-NBJYSJMPSA-N
Molecular Formula C23H32O7
Exact Mass 420.507 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-NGA05210
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MetadataPublished 2018-04-04
Related Molecule
  • (10S,13R,17S)-3,5,14,16-tetrahydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    139291948 PubChem
    The data in this table is sourced from UniChem at EBI.