PubChemLite - Chembl387168 (C35H41ClN6O3)

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)O[C@H]6CCOC6

InChI

InChI=1S/C35H41ClN6O3/c1-26-12-13-29(36)22-33(26)41-17-15-40(16-18-41)23-30-24-42(39-38-30)34(21-28-10-6-3-7-11-28)32(20-27-8-4-2-5-9-27)37-35(43)45-31-14-19-44-25-31/h2-13,22,24,31-32,34H,14-21,23,25H2,1H3,(H,37,43)/t31-,32-,34-/m0/s1

InChIKey

WNHMZWJBRKWDKI-HSRBSRBISA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3S)-3-[4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]carbamate

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]+	629.30013	243.7
[M+Na]+	651.28207	242.2
[M-H]-	627.28557	254.4
[M+NH4]+	646.32667	238.6
[M+K]+	667.25601	236.1
[M+H-H2O]+	611.29011	227.6
[M+HCOO]-	673.29105	246.5
[M+CH3COO]-	687.30670	245.2
[M+Na-2H]-	649.26752	234.3
[M]+	628.29230	241.5
[M]-	628.29340	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.30013

243.7

[M+Na]+

651.28207

242.2

[M-H]-

627.28557

254.4

[M+NH4]+

646.32667

238.6

[M+K]+

667.25601

236.1

[M+H-H2O]+

611.29011

227.6

[M+HCOO]-

673.29105

246.5

[M+CH3COO]-

687.30670

245.2

[M+Na-2H]-

649.26752

234.3

[M]+

628.29230

241.5

[M]-

628.29340

241.5

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

Chembl387168

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe