Dataset

Gestoden; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-WANA2219155BE0PH contains the MS2 mass spectrum of Gestoden with the InChIkey SIGSPDASOTUPFS-XUDSTZEESA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
SMILES [H][C@@]12C=C[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
InChI Key SIGSPDASOTUPFS-XUDSTZEESA-N
Molecular Formula C21H26O2
Exact Mass 310.193 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UFZ-WANA2219155BE0PH
Version
Author
Maintainer
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MetadataPublished 2023-08-12
Related Molecule
  • (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB06730 drugbank
    CHEBI:135323 chebi
    CHEMBL1213583 chembl
    37271 surechembl
    3033968 pubchem
    1664P6E6MI fdasrs
    PD009241 probes_and_drugs
    FUXMOA CCDC
    HMDB0015668 hmdb
    DTXSID6046478 comptox
    NCT00729404 clinicaltrials
    NCT00873483 clinicaltrials
    NCT00910637 clinicaltrials
    NCT00914693 clinicaltrials
    NCT00915915 clinicaltrials
    NCT00920985 clinicaltrials
    NCT00933179 clinicaltrials
    NCT00984789 clinicaltrials
    NCT01056042 clinicaltrials
    NCT01083264 clinicaltrials
    NCT01204190 clinicaltrials
    NCT02550977 clinicaltrials
    NCT03881904 clinicaltrials
    Molport-005-938-422 molport
    1291 drugcentral
    50247973 bindingdb
    The data in this table is sourced from UniChem at EBI.