Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1
SMILES CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C
InChI Key CRRKVZVYZQXICQ-RJJCNJEVSA-N
Molecular Formula C23H34O3
Exact Mass 358.514 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CRRKVZVYZQXICQ-RJJCNJEVSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/CRRKVZVYZQXICQ-RJJCNJEVSA-N/CHMO0000470
Version
Author Vanessa Koch
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-05-21
Related Molecule
  • [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J22.710B Nikkaji
    34930 ChEBI
    DTXSID3048942 EPA CompTox Dashboard
    CHEMBL1892286 ChEMBL
    C14658 KEGG Ligand
    163106 Brenda
    CB1411937 ChemicalBook
    DB14626 DrugBank
    ZINC000003860692 ZINC
    MCULE-8712822346 Mcule
    SCHEMBL670746 SureChEMBL
    2723722 PubChem
    15027229 PubChem: Thomson Pharma
    PD013961 ProbesDrugs
    0G0WWV404B FDA SRS
    593607 eMolecules
    29537249 eMolecules
    The data in this table is sourced from UniChem at EBI.