Dataset

Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU239560 contains the MS2 mass spectrum of Medroxyprogesterone with the InChIkey FRQMUZJSZHZSGN-HBNHAYAOSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1
SMILES [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
InChI Key FRQMUZJSZHZSGN-HBNHAYAOSA-N
Molecular Formula C22H32O3
Exact Mass 344.235 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-AU239560
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MetadataPublished 2019-03-29
Related Molecule
  • (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    LMST02030176 LipidMaps
    DTXSID0036508 EPA CompTox Dashboard
    HY-B0648 MedChemExpress
    HMEPRG CCDC
    J6.606K Nikkaji
    2879 Guide to Pharmacology
    LSM-6029 LINCS
    CHEMBL1390 ChEMBL
    6715 ChEBI
    SAM001246906 NIH Clinical Collection
    C07119 KEGG Ligand
    14875913 PubChem: Thomson Pharma
    14851694 PubChem: Thomson Pharma
    HSU1C9YRES FDA SRS
    PD003109 ProbesDrugs
    10631 PubChem
    520-85-4 ACToR
    511314 eMolecules
    ZINC000005763835 ZINC
    CB3419654 ChemicalBook
    HMDB0001939 Human Metabolome Database
    PA450344 PharmGKB
    49193 Brenda
    SCHEMBL37494 SureChEMBL
    The data in this table is sourced from UniChem at EBI.