Dataset

Dexamethasone-21-acetate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU283501 contains the MS2 mass spectrum of Dexamethasone-21-acetate with the InChIkey AKUJBENLRBOFTD-RPRRAYFGSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1
SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O
InChI Key AKUJBENLRBOFTD-RPRRAYFGSA-N
Molecular Formula C24H31FO6
Exact Mass 434.210 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-AU283501
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MetadataPublished 2019-05-31
Related Molecule
  • [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PD013304 ProbesDrugs
    236702 PubChem
    16850295 PubChem: Thomson Pharma
    K7V8P532WP FDA SRS
    dexamethasone-acetate Selleck
    LSM-3049 LINCS
    30157494 eMolecules
    497108 eMolecules
    SCHEMBL136861 SureChEMBL
    MCULE-8685949097 Mcule
    ZINC000003882068 ZINC
    105893 Brenda
    DB14649 DrugBank
    CB9703269 ChemicalBook
    DTXSID8022901 EPA CompTox Dashboard
    4463 ChEBI
    DEXAMETHASONE ACETATE ANHYDROUS rxnorm
    HY-14648A MedChemExpress
    DEXAMETHASONE ACETATE rxnorm
    FMPROA CCDC
    DEXAMETHASONE ACETATE clinicaltrials
    DEXAMETHASONE 21-ACETATE clinicaltrials
    DECADRON-LA clinicaltrials
    DECTANCYL clinicaltrials
    826 DrugCentral
    J21.193A Nikkaji
    50103620 BindingDB
    CHEMBL1530428 ChEMBL
    C08174 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.