Dataset

4-Androsten-11beta-ol-3,17-dione; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU282902 contains the MS2 mass spectrum of 4-Androsten-11beta-ol-3,17-dione with the InChIkey WSCUHXPGYUMQEX-KCZNZURUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
InChI Key WSCUHXPGYUMQEX-KCZNZURUSA-N
Molecular Formula C19H26O3
Exact Mass 302.188 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-AU282902
Version
Author
Maintainer
Language
MetadataPublished 2019-05-31
Related Molecule
  • (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    534040 eMolecules
    94141 PubChem
    14849638 PubChem: Thomson Pharma
    14796281 PubChem: Thomson Pharma
    CHEMBL2311170 ChEMBL
    C05284 Recon
    382-44-5 ACToR
    60021144 NMRShiftDB
    PD041610 ProbesDrugs
    41G81C896T FDA SRS
    SCHEMBL618699 SureChEMBL
    42965 Brenda
    HMDB0006773 Human Metabolome Database
    27967 Rhea
    MTBLC27967 Metabolights
    31667 Brenda
    ZINC000004096671 ZINC
    J104.102I Nikkaji
    HY-114464 MedChemExpress
    CB6136789 ChemicalBook
    CB1673326 ChemicalBook
    LMST02020066 LipidMaps
    DTXSID8040931 EPA CompTox Dashboard
    27967 ChEBI
    C05284 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.