PubChemLite - Pexidartinib (C20H15ClF3N5)

Structural Information

Molecular Formula

SMILES

C1=CC(=NC=C1CC2=CNC3=C2C=C(C=N3)Cl)NCC4=CN=C(C=C4)C(F)(F)F

InChI

InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)

InChIKey

JGWRKYUXBBNENE-UHFFFAOYSA-N

Compound name

5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine

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]+	418.10408	194.7
[M+Na]+	440.08602	205.8
[M-H]-	416.08952	195.6
[M+NH4]+	435.13062	202.2
[M+K]+	456.05996	194.9
[M+H-H2O]+	400.09406	180.7
[M+HCOO]-	462.09500	204.6
[M+CH3COO]-	476.11065	202.5
[M+Na-2H]-	438.07147	198.8
[M]+	417.09625	194.0
[M]-	417.09735	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.10408

194.7

[M+Na]+

440.08602

205.8

[M-H]-

416.08952

195.6

[M+NH4]+

435.13062

202.2

[M+K]+

456.05996

194.9

[M+H-H2O]+

400.09406

180.7

[M+HCOO]-

462.09500

204.6

[M+CH3COO]-

476.11065

202.5

[M+Na-2H]-

438.07147

198.8

[M]+

417.09625

194.0

[M]-

417.09735

194.0

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

Pexidartinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe