Dataset

Imatinib; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ00363303 contains the MS2 mass spectrum of Imatinib with the InChIkey KTUFNOKKBVMGRW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
SMILES CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
InChI Key KTUFNOKKBVMGRW-UHFFFAOYSA-N
Molecular Formula C29H31N7O
Exact Mass 493.259 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-EQ00363303
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MetadataPublished 2024-06-14
Related Molecule
  • 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00619 drugbank
    STI rcsb_pdb
    CHEMBL941 chembl
    29351601 surechembl
    29355523 surechembl
    3827 surechembl
    5291 pubchem
    STI - Ideal conformer pdbe
    5687 gtopdb
    PD001319 probes_and_drugs
    KIZXAW CCDC
    163324 brenda
    229529 brenda
    229530 brenda
    2314 brenda
    CHEBI:45783 chebi
    BKJ8M8G5HI fdasrs
    HMDB0014757 hmdb
    Molport-000-883-342 molport
    1423 drugcentral
    13530 bindingdb
    31341 bindingdb
    The data in this table is sourced from UniChem at EBI.