PubChemLite - Chembl267264 (C37H46N6O2)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1C2=CC=CC(=C2)C)CC3=CN(N=N3)[C@@H](CC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)OC6CCCC6

InChI

InChI=1S/C37H46N6O2/c1-28-12-11-17-33(22-28)42-21-20-41(25-29(42)2)26-32-27-43(40-39-32)36(24-31-15-7-4-8-16-31)35(23-30-13-5-3-6-14-30)38-37(44)45-34-18-9-10-19-34/h3-8,11-17,22,27,29,34-36H,9-10,18-21,23-26H2,1-2H3,(H,38,44)/t29?,35-,36-/m0/s1

InChIKey

NXKYYPYYOUULJN-FDDLKMSXSA-N

Compound name

cyclopentyl N-[(2S,3S)-3-[4-[[3-methyl-4-(3-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]+	607.37548	241.7
[M+Na]+	629.35742	238.5
[M-H]-	605.36092	251.6
[M+NH4]+	624.40202	237.8
[M+K]+	645.33136	231.2
[M+H-H2O]+	589.36546	225.5
[M+HCOO]-	651.36640	249.1
[M+CH3COO]-	665.38205	242.8
[M+Na-2H]-	627.34287	231.8
[M]+	606.36765	235.7
[M]-	606.36875	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.37548

241.7

[M+Na]+

629.35742

238.5

[M-H]-

605.36092

251.6

[M+NH4]+

624.40202

237.8

[M+K]+

645.33136

231.2

[M+H-H2O]+

589.36546

225.5

[M+HCOO]-

651.36640

249.1

[M+CH3COO]-

665.38205

242.8

[M+Na-2H]-

627.34287

231.8

[M]+

606.36765

235.7

[M]-

606.36875

235.7

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

Chembl267264

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe