PubChemLite - Crt0273750 (C25H22ClF3N4O2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC=C(C=C1)Cl)NC(=O)CCC2=NC3=C(N2CC4=CC=C(C=C4)OC(F)(F)F)N=CC=C3

InChI

InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1

InChIKey

HXYXHSDYBDFOFO-INIZCTEOSA-N

Compound name

N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

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]+	503.14562	211.8
[M+Na]+	525.12756	223.0
[M+NH4]+	520.17216	215.2
[M+K]+	541.10150	217.8
[M-H]-	501.13106	211.6
[M+Na-2H]-	523.11301	217.7
[M]+	502.13779	213.4
[M]-	502.13889	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.14562

211.8

[M+Na]+

525.12756

223.0

[M+NH4]+

520.17216

215.2

[M+K]+

541.10150

217.8

[M-H]-

501.13106

211.6

[M+Na-2H]-

523.11301

217.7

[M]+

502.13779

213.4

[M]-

502.13889

213.4

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

Crt0273750

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe