PubChemLite - Pebezertinib (C24H19F4N7O)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=N1)NC2=NC=C(C(=N2)NC3=C(C=CC(=C3)NC(=O)C=C)F)C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C24H19F4N7O/c1-3-21(36)31-16-8-9-19(25)20(10-16)33-22-18(14-4-6-15(7-5-14)24(26,27)28)12-29-23(34-22)32-17-11-30-35(2)13-17/h3-13H,1H2,2H3,(H,31,36)(H2,29,32,33,34)

InChIKey

XIMJCWSFLXXQMZ-UHFFFAOYSA-N

Compound name

N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

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]+	498.16600	204.8
[M+Na]+	520.14794	212.8
[M+NH4]+	515.19254	205.7
[M+K]+	536.12188	209.6
[M-H]-	496.15144	204.4
[M+Na-2H]-	518.13339	210.7
[M]+	497.15817	205.2
[M]-	497.15927	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.16600

204.8

[M+Na]+

520.14794

212.8

[M+NH4]+

515.19254

205.7

[M+K]+

536.12188

209.6

[M-H]-

496.15144

204.4

[M+Na-2H]-

518.13339

210.7

[M]+

497.15817

205.2

[M]-

497.15927

205.2

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

Pebezertinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe