Dataset

6a_Methylprednisolone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU281004 contains the MS2 mass spectrum of 6a_Methylprednisolone with the InChIkey VHRSUDSXCMQTMA-PJHHCJLFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
SMILES [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
InChI Key VHRSUDSXCMQTMA-PJHHCJLFSA-N
Molecular Formula C22H30O5
Exact Mass 374.209 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-AU281004
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MetadataPublished 2019-05-31
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HMDB0015094 Human Metabolome Database
    CB3274376 ChemicalBook
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    ZINC000003875560 ZINC
    SCHEMBL5084 SureChEMBL
    6741 PubChem
    PD003097 ProbesDrugs
    methylprednisolone Atlas
    LSM-5485 LINCS
    14853277 PubChem: Thomson Pharma
    6923-42-8 ACToR
    PA450466 PharmGKB
    Methylprednisolone Selleck
    14779784 PubChem: Thomson Pharma
    121673-01-6 ACToR
    29541822 eMolecules
    511362 eMolecules
    7088 Guide to Pharmacology
    MTHPRG CCDC
    J3.872E Nikkaji
    METHYLPREDNISOLONE rxnorm
    MEDROL rxnorm
    MEDROL clinicaltrials
    METHYLPREDNISOLONE DailyMed
    METHYLPREDNISOLONE clinicaltrials
    HY-B0260 MedChemExpress
    DTXSID7023300 EPA CompTox Dashboard
    1768 DrugCentral
    LMST02030178 LipidMaps
    X4W7ZR7023 FDA SRS
    67546 Brenda
    50103616 BindingDB
    CHEMBL650 ChEMBL
    DB00959 DrugBank
    6888 ChEBI
    SAM002589984 NIH Clinical Collection
    The data in this table is sourced from UniChem at EBI.