Dataset

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

This MassBank record with Accession MSBNK-Eawag-EQ01101052 contains the MS2 mass spectrum of Nintedanib with the InChIkey CPMDPSXJELVGJG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3
SMILES CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O
InChI Key CPMDPSXJELVGJG-UHFFFAOYSA-N
Molecular Formula C31H33N5O4
Exact Mass 539.253 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-EQ01101052
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MetadataPublished 2024-06-14
Related Molecule
  • methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL5303538 ChEMBL
    HMDB0255615 Human Metabolome Database
    135423438 PubChem
    The data in this table is sourced from UniChem at EBI.