PubChemLite - Nilotinib (C28H22F3N7O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5

InChI

InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)

InChIKey

HHZIURLSWUIHRB-UHFFFAOYSA-N

Compound name

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]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]+	530.19108	226.5
[M+Na]+	552.17302	234.2
[M-H]-	528.17652	233.1
[M+NH4]+	547.21762	225.6
[M+K]+	568.14696	223.8
[M+H-H2O]+	512.18106	209.4
[M+HCOO]-	574.18200	239.7
[M+CH3COO]-	588.19765	231.5
[M+Na-2H]-	550.15847	227.1
[M]+	529.18325	223.3
[M]-	529.18435	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.19108

226.5

[M+Na]+

552.17302

234.2

[M-H]-

528.17652

233.1

[M+NH4]+

547.21762

225.6

[M+K]+

568.14696

223.8

[M+H-H2O]+

512.18106

209.4

[M+HCOO]-

574.18200

239.7

[M+CH3COO]-

588.19765

231.5

[M+Na-2H]-

550.15847

227.1

[M]+

529.18325

223.3

[M]-

529.18435

223.3

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

Nilotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe