PubChemLite - Cd532 (C26H25F3N8O)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)C2=CC(=NN2)NC3=NC(=NC=C3)NC4=CC=C(C=C4)NC(=O)NC5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C26H25F3N8O/c27-26(28,29)17-6-3-7-20(14-17)33-25(38)32-19-10-8-18(9-11-19)31-24-30-13-12-22(35-24)34-23-15-21(36-37-23)16-4-1-2-5-16/h3,6-16H,1-2,4-5H2,(H2,32,33,38)(H3,30,31,34,35,36,37)

InChIKey

GBMIFBVLJSCVJT-UHFFFAOYSA-N

Compound name

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

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]+	523.21758	207.1
[M+Na]+	545.19952	213.4
[M+NH4]+	540.24412	208.9
[M+K]+	561.17346	212.7
[M-H]-	521.20302	209.8
[M+Na-2H]-	543.18497	214.8
[M]+	522.20975	208.0
[M]-	522.21085	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.21758

207.1

[M+Na]+

545.19952

213.4

[M+NH4]+

540.24412

208.9

[M+K]+

561.17346

212.7

[M-H]-

521.20302

209.8

[M+Na-2H]-

543.18497

214.8

[M]+

522.20975

208.0

[M]-

522.21085

208.0

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

Cd532

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe