PubChemLite - Imatinib (C29H31N7O)

Structural Information

Molecular Formula

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

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)

InChIKey

KTUFNOKKBVMGRW-UHFFFAOYSA-N

Compound name

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

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]+	494.26628	223.2
[M+Na]+	516.24822	226.2
[M-H]-	492.25172	230.7
[M+NH4]+	511.29282	221.0
[M+K]+	532.22216	216.5
[M+H-H2O]+	476.25626	206.4
[M+HCOO]-	538.25720	235.6
[M+CH3COO]-	552.27285	227.0
[M+Na-2H]-	514.23367	225.0
[M]+	493.25845	217.7
[M]-	493.25955	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.26628

223.2

[M+Na]+

516.24822

226.2

[M-H]-

492.25172

230.7

[M+NH4]+

511.29282

221.0

[M+K]+

532.22216

216.5

[M+H-H2O]+

476.25626

206.4

[M+HCOO]-

538.25720

235.6

[M+CH3COO]-

552.27285

227.0

[M+Na-2H]-

514.23367

225.0

[M]+

493.25845

217.7

[M]-

493.25955

217.7

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

Imatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe