Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU283705 contains the MS2 mass spectrum of Clobetasol propionate with the InChIkey CBGUOGMQLZIXBE-XGQKBEPLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
SMILES CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl
InChI Key CBGUOGMQLZIXBE-XGQKBEPLSA-N
Molecular Formula C25H32ClFO5
Exact Mass 466.192 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-AU283705
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MetadataPublished 2019-05-31
Related Molecule
  • [(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01013 drugbank
    CHEBI:31414 chebi
    XRD rcsb_pdb
    CHEMBL1159650 chembl
    3997 surechembl
    32798 pubchem
    779619577M fdasrs
    XRD - Ideal conformer pdbe
    PD003199 probes_and_drugs
    AMAVOZ CCDC
    4452 drugcentral
    39347 bindingdb
    The data in this table is sourced from UniChem at EBI.