PubChemLite - Chembl385034 (C37H39ClFN7O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)Cl)N2CCN(CC2)CC3=CN(N=N3)[C@@H](CC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)NC6=CC=C(C=C6)F

InChI

InChI=1S/C37H39ClFN7O/c1-27-12-13-30(38)24-35(27)45-20-18-44(19-21-45)25-33-26-46(43-42-33)36(23-29-10-6-3-7-11-29)34(22-28-8-4-2-5-9-28)41-37(47)40-32-16-14-31(39)15-17-32/h2-17,24,26,34,36H,18-23,25H2,1H3,(H2,40,41,47)/t34-,36-/m0/s1

InChIKey

JBQHTLIBBTXNLY-GIWKVKTRSA-N

Compound name

1-[(2S,3S)-3-[4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]-3-(4-fluorophenyl)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]+	652.29618	249.5
[M+Na]+	674.27812	249.5
[M-H]-	650.28162	257.9
[M+NH4]+	669.32272	242.9
[M+K]+	690.25206	239.0
[M+H-H2O]+	634.28616	231.1
[M+HCOO]-	696.28710	253.8
[M+CH3COO]-	710.30275	250.1
[M+Na-2H]-	672.26357	244.4
[M]+	651.28835	245.7
[M]-	651.28945	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.29618

249.5

[M+Na]+

674.27812

249.5

[M-H]-

650.28162

257.9

[M+NH4]+

669.32272

242.9

[M+K]+

690.25206

239.0

[M+H-H2O]+

634.28616

231.1

[M+HCOO]-

696.28710

253.8

[M+CH3COO]-

710.30275

250.1

[M+Na-2H]-

672.26357

244.4

[M]+

651.28835

245.7

[M]-

651.28945

245.7

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

Chembl385034

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe