Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU219611 contains the MS2 mass spectrum of Prednisone with the InChIkey XOFYZVNMUHMLCC-ZPOLXVRWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
SMILES C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C
InChI Key XOFYZVNMUHMLCC-ZPOLXVRWSA-N
Molecular Formula C21H26O5
Exact Mass 358.178 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-AU219611
Version
Author
Maintainer
Language
MetadataPublished 2016-02-26
Related Molecule
  • (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    14901277 PubChem: Thomson Pharma
    5865 PubChem
    PD002901 ProbesDrugs
    VB0R961HZT FDA SRS
    LSM-24953 LINCS
    PA451100 PharmGKB
    Prednisone Selleck
    14876665 PubChem: Thomson Pharma
    29703823 eMolecules
    29549912 eMolecules
    494851 eMolecules
    31411020 eMolecules
    145066 Brenda
    90423 Brenda
    104334 Brenda
    90706 Brenda
    HMDB0014773 Human Metabolome Database
    prednisone DailyMed
    CB6716222 ChemicalBook
    ZINC000003875357 ZINC
    90421 Brenda
    145980 Brenda
    44723 Brenda
    SCHEMBL3288 SureChEMBL
    MCULE-2603291254 Mcule
    CHEMBL635 ChEMBL
    C07370 KEGG Ligand
    8382 ChEBI
    125299297 PubChem: Drugs of the Future
    SAM002264641 NIH Clinical Collection
    DB00635 DrugBank
    CB44844383 ChemicalBook
    PREDNISONE DailyMed
    RAYOS rxnorm
    PREDNISONE rxnorm
    DELTASONE rxnorm
    NSC-10023 clinicaltrials
    PREDNISONE clinicaltrials
    PREDNISONE INTENSOL clinicaltrials
    PREDNISONE TABLETS clinicaltrials
    DELTASONE clinicaltrials
    DECORTIN clinicaltrials
    HY-B0214 MedChemExpress
    DTXSID4021185 EPA CompTox Dashboard
    LMST02030180 LipidMaps
    2253 DrugCentral
    7096 Guide to Pharmacology
    J4.137H Nikkaji
    PRGDOL CCDC
    The data in this table is sourced from UniChem at EBI.