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	223.9
[M+Na]+	516.24822	239.8
[M+NH4]+	511.29282	228.8
[M+K]+	532.22216	230.5
[M-H]-	492.25172	232.9
[M+Na-2H]-	514.23367	235.8
[M]+	493.25845	228.6
[M]-	493.25955	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.26628

223.9

[M+Na]+

516.24822

239.8

[M+NH4]+

511.29282

228.8

[M+K]+

532.22216

230.5

[M-H]-

492.25172

232.9

[M+Na-2H]-

514.23367

235.8

[M]+

493.25845

228.6

[M]-

493.25955

228.6

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