Dataset

Gestoden; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU280705 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 https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU280705
Version
Author
Maintainer
Language
MetadataPublished 2019-05-31
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
    12014148 PubChem: Drugs of the Future
    DB06730 DrugBank
    CHEMBL1213583 ChEMBL
    HY-B0110 MedChemExpress
    GESTODENE DailyMed
    FUXMOA CCDC
    11246 Guide to Pharmacology
    DTXSID6046478 EPA CompTox Dashboard
    50247973 BindingDB
    1291 DrugCentral
    135323 ChEBI
    J18.212E Nikkaji
    GESTODENE clinicaltrials
    GESTODENE rxnorm
    14923357 PubChem: Thomson Pharma
    3033968 PubChem
    PD009241 ProbesDrugs
    1664P6E6MI FDA SRS
    60282-87-3 ACToR
    Gestodene Selleck
    14923356 PubChem: Thomson Pharma
    2736267 eMolecules
    HMDB0015668 Human Metabolome Database
    CB4186098 ChemicalBook
    ZINC000238809420 ZINC
    PA165958397 PharmGKB
    SCHEMBL37271 SureChEMBL
    The data in this table is sourced from UniChem at EBI.