Dataset

Apixaban; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01104204 contains the MS2 mass spectrum of Apixaban with the InChIkey QNZCBYKSOIHPEH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
SMILES COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
InChI Key QNZCBYKSOIHPEH-UHFFFAOYSA-N
Molecular Formula C25H25N5O4
Exact Mass 459.191 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01104204
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MetadataPublished 2024-06-14
Related Molecule
  • 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL231779 ChEMBL
    56310620 PubChem: Drugs of the Future
    GG2 PDBe
    APIXABAN DailyMed
    19023 BindingDB
    APIXABAN rxnorm
    BMS-562247 clinicaltrials
    APIXABAN clinicaltrials
    ELIQUIS clinicaltrials
    HY-50667 MedChemExpress
    BMS-562247-01 clinicaltrials
    DTXSID80436500 EPA CompTox Dashboard
    4298 DrugCentral
    6390 Guide to Pharmacology
    J2.566.952E Nikkaji
    HMDB0248515 Human Metabolome Database
    NUPQEW CCDC
    ELIQUIS rxnorm
    10182969 PubChem
    PD009294 ProbesDrugs
    3Z9Y7UWC1J FDA SRS
    503612-47-3 ACToR
    DB06605 DrugBank
    Apixaban(BMS-562247-01) Selleck
    72296 ChEBI
    15178464 PubChem: Thomson Pharma
    SCHEMBL118023 SureChEMBL
    32278100 eMolecules
    LSM-45660 LINCS
    CB51508586 ChemicalBook
    3564 Brenda
    ZINC000011677837 ZINC
    PA166163740 PharmGKB
    apixaban DailyMed
    85842 Brenda
    The data in this table is sourced from UniChem at EBI.