Dataset

Edoxaban; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ01100952 contains the MS2 mass spectrum of Edoxaban with the InChIkey HGVDHZBSSITLCT-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)
SMILES CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C
InChI Key HGVDHZBSSITLCT-UHFFFAOYSA-N
Molecular Formula C24H30ClN7O4S
Exact Mass 547.177 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-EQ01100952
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MetadataPublished 2024-06-14
Related Molecule
  • N'-(5-chloropyridin-2-yl)-N-[4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    1504007 surechembl
    11635624 pubchem
    7575 gtopdb
    PD023164 probes_and_drugs
    HMDB0251704 hmdb
    Molport-047-114-046 molport
    The data in this table is sourced from UniChem at EBI.