PubChemLite - Nintedanib (C31H33N5O4)

Structural Information

Molecular Formula

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

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

InChIKey

CPMDPSXJELVGJG-UHFFFAOYSA-N

Compound name

methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	540.26051	229.4
[M+Na]+	562.24245	240.9
[M+NH4]+	557.28705	233.1
[M+K]+	578.21639	236.8
[M-H]-	538.24595	235.5
[M+Na-2H]-	560.22790	236.4
[M]+	539.25268	232.4
[M]-	539.25378	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.26051

229.4

[M+Na]+

562.24245

240.9

[M+NH4]+

557.28705

233.1

[M+K]+

578.21639

236.8

[M-H]-

538.24595

235.5

[M+Na-2H]-

560.22790

236.4

[M]+

539.25268

232.4

[M]-

539.25378

232.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nintedanib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe