PubChemLite - Flumatinib (C29H29F3N8O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=N1)NC(=O)C2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5

InChI

InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)

InChIKey

BJCJYEYYYGBROF-UHFFFAOYSA-N

Compound name

4-[(4-methylpiperazin-1-yl)methyl]-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridin-3-yl]-3-(trifluoromethyl)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]+	563.24892	239.1
[M+Na]+	585.23086	243.6
[M-H]-	561.23436	242.2
[M+NH4]+	580.27546	233.1
[M+K]+	601.20480	232.5
[M+H-H2O]+	545.23890	219.8
[M+HCOO]-	607.23984	245.2
[M+CH3COO]-	621.25549	240.7
[M+Na-2H]-	583.21631	239.5
[M]+	562.24109	231.3
[M]-	562.24219	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.24892

239.1

[M+Na]+

585.23086

243.6

[M-H]-

561.23436

242.2

[M+NH4]+

580.27546

233.1

[M+K]+

601.20480

232.5

[M+H-H2O]+

545.23890

219.8

[M+HCOO]-

607.23984

245.2

[M+CH3COO]-

621.25549

240.7

[M+Na-2H]-

583.21631

239.5

[M]+

562.24109

231.3

[M]-

562.24219

231.3

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

Flumatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe