N-desmethyl imatinib (C28H29N7O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCNCC3)NC4=NC=CC(=N4)C5=CN=CC=C5

InChI

InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)

InChIKey

BQQYXPHRXIZMDM-UHFFFAOYSA-N

Compound name

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)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]+	480.250626	216.0
[M+Na]+	502.232568	218.1
[M-H]-	478.236074	222.0
[M+NH4]+	497.277173	213.4
[M+K]+	518.206508	207.9
[M+H-H2O]+	462.240610	199.8
[M+HCOO]-	524.241551	227.4
[M+CH3COO]-	538.257201	219.3
[M+Na-2H]-	500.218016	219.0
[M]+	479.24280142	208.2
[M]-	479.24389858	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.250626

216.0

[M+Na]+

502.232568

218.1

[M-H]-

478.236074

222.0

[M+NH4]+

497.277173

213.4

[M+K]+

518.206508

207.9

[M+H-H2O]+

462.240610

199.8

[M+HCOO]-

524.241551

227.4

[M+CH3COO]-

538.257201

219.3

[M+Na-2H]-

500.218016

219.0

[M]+

479.24280142

208.2

[M]-

479.24389858

208.2

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

N-desmethyl imatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe