PubChemLite - Chembl262991 (C35H43ClN6O2)

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)OCC(C)C

InChI

InChI=1S/C35H43ClN6O2/c1-26(2)25-44-35(43)37-32(20-28-10-6-4-7-11-28)34(21-29-12-8-5-9-13-29)42-24-31(38-39-42)23-40-16-18-41(19-17-40)33-22-30(36)15-14-27(33)3/h4-15,22,24,26,32,34H,16-21,23,25H2,1-3H3,(H,37,43)/t32-,34-/m0/s1

InChIKey

KDMGHZISGHAILY-TWJUONSBSA-N

Compound name

2-methylpropyl 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]+	615.32088	245.9
[M+Na]+	637.30282	245.2
[M-H]-	613.30632	252.8
[M+NH4]+	632.34742	241.5
[M+K]+	653.27676	237.0
[M+H-H2O]+	597.31086	229.6
[M+HCOO]-	659.31180	249.3
[M+CH3COO]-	673.32745	247.2
[M+Na-2H]-	635.28827	238.7
[M]+	614.31305	245.7
[M]-	614.31415	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.32088

245.9

[M+Na]+

637.30282

245.2

[M-H]-

613.30632

252.8

[M+NH4]+

632.34742

241.5

[M+K]+

653.27676

237.0

[M+H-H2O]+

597.31086

229.6

[M+HCOO]-

659.31180

249.3

[M+CH3COO]-

673.32745

247.2

[M+Na-2H]-

635.28827

238.7

[M]+

614.31305

245.7

[M]-

614.31415

245.7

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

Chembl262991

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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