PubChemLite - Nilotinib n-oxide (C28H22F3N7O2)

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=C[N+](=CC=C5)[O-]

InChI

InChI=1S/C28H22F3N7O2/c1-17-5-6-19(10-25(17)36-27-32-8-7-24(35-27)20-4-3-9-38(40)15-20)26(39)34-22-11-21(28(29,30)31)12-23(13-22)37-14-18(2)33-16-37/h3-16H,1-2H3,(H,34,39)(H,32,35,36)

InChIKey

OGMQYIIDZDUGEY-UHFFFAOYSA-N

Compound name

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)pyrimidin-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]+	546.18598	227.3
[M+Na]+	568.16792	233.2
[M-H]-	544.17142	232.9
[M+NH4]+	563.21252	224.5
[M+K]+	584.14186	218.4
[M+H-H2O]+	528.17596	214.4
[M+HCOO]-	590.17690	239.2
[M+CH3COO]-	604.19255	243.5
[M+Na-2H]-	566.15337	230.5
[M]+	545.17815	221.2
[M]-	545.17925	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.18598

227.3

[M+Na]+

568.16792

233.2

[M-H]-

544.17142

232.9

[M+NH4]+

563.21252

224.5

[M+K]+

584.14186

218.4

[M+H-H2O]+

528.17596

214.4

[M+HCOO]-

590.17690

239.2

[M+CH3COO]-

604.19255

243.5

[M+Na-2H]-

566.15337

230.5

[M]+

545.17815

221.2

[M]-

545.17925

221.2

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

Nilotinib n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe