Dataset

Prednisolone; LC-ESI-Q; MS; POS; 60 V

This MassBank record with Accession MSBNK-Waters-WA002338 contains the MS mass spectrum of Prednisolone with the InChIkey OIGNJSKKLXVSLS-VWUMJDOOSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H28O5/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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES OCC(=O)C(O)(C4)C(C)(C3)C([H])(C4)C([H])(C1)C([H])(C(O)3)C(C)(C=2)C(=CC(=O)C2)C1
InChI Key OIGNJSKKLXVSLS-VWUMJDOOSA-N
Molecular Formula C21H28O5
Exact Mass 360.194 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002338
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
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    14876795 PubChem: Thomson Pharma
    LSM-24954 LINCS
    PA451096 PharmGKB
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    9PHQ9Y1OLM FDA SRS
    511677 eMolecules
    36644749 eMolecules
    30512726 eMolecules
    31411129 eMolecules
    ZINC000003833821 ZINC
    CB4109000 ChemicalBook
    prednisolone DailyMed
    HMDB0014998 Human Metabolome Database
    145212 Brenda
    104300 Brenda
    90422 Brenda
    MTBLC8378 Metabolights
    SCHEMBL3233 SureChEMBL
    CHEMBL131 ChEMBL
    DB00860 DrugBank
    8378 ChEBI
    12012573 PubChem: Drugs of the Future
    SAM002264639 NIH Clinical Collection
    C07369 KEGG Ligand
    TUA PDBe
    19190 BindingDB
    PRED-G rxnorm
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    DELTA-CORTEF clinicaltrials
    DELTACORTRIL clinicaltrials
    METI-DERM clinicaltrials
    STERANE clinicaltrials
    PREDNISOLONE clinicaltrials
    HY-17463 MedChemExpress
    CORTALONE clinicaltrials
    12663 Brenda
    DTXSID9021184 EPA CompTox Dashboard
    LMST02030179 LipidMaps
    2245 DrugCentral
    2866 Guide to Pharmacology
    J39.548J Nikkaji
    JIWPEL CCDC
    PREDNISOLONE DailyMed
    31999 Brenda
    The data in this table is sourced from UniChem at EBI.