PubChemLite - Dovitinib (C21H21FN6O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=C(C5=C(C=CC=C5F)NC4=O)N

InChI

InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)

InChIKey

PIQCTGMSNWUMAF-UHFFFAOYSA-N

Compound name

4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one

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]+	393.18338	195.5
[M+Na]+	415.16532	210.0
[M+NH4]+	410.20992	200.9
[M+K]+	431.13926	204.5
[M-H]-	391.16882	198.4
[M+Na-2H]-	413.15077	200.8
[M]+	392.17555	198.2
[M]-	392.17665	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.18338

195.5

[M+Na]+

415.16532

210.0

[M+NH4]+

410.20992

200.9

[M+K]+

431.13926

204.5

[M-H]-

391.16882

198.4

[M+Na-2H]-

413.15077

200.8

[M]+

392.17555

198.2

[M]-

392.17665

198.2

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

Dovitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe