PubChemLite - Chembl386496 (C37H45N5O2)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CC3=CC=CC=C3)N4C=C(N=N4)CN5CCC(CC5)CC6=CC=CC=C6

InChI

InChI=1S/C37H45N5O2/c43-37(44-34-18-10-11-19-34)38-35(25-30-14-6-2-7-15-30)36(26-31-16-8-3-9-17-31)42-28-33(39-40-42)27-41-22-20-32(21-23-41)24-29-12-4-1-5-13-29/h1-9,12-17,28,32,34-36H,10-11,18-27H2,(H,38,43)/t35-,36-/m0/s1

InChIKey

ALMDPFUYLOUHNS-ZPGRZCPFSA-N

Compound name

cyclopentyl N-[(2S,3S)-3-[4-[(4-benzylpiperidin-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]+	592.36458	236.5
[M+Na]+	614.34652	231.5
[M-H]-	590.35002	246.7
[M+NH4]+	609.39112	234.0
[M+K]+	630.32046	224.5
[M+H-H2O]+	574.35456	220.5
[M+HCOO]-	636.35550	245.2
[M+CH3COO]-	650.37115	237.7
[M+Na-2H]-	612.33197	227.9
[M]+	591.35675	229.1
[M]-	591.35785	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.36458

236.5

[M+Na]+

614.34652

231.5

[M-H]-

590.35002

246.7

[M+NH4]+

609.39112

234.0

[M+K]+

630.32046

224.5

[M+H-H2O]+

574.35456

220.5

[M+HCOO]-

636.35550

245.2

[M+CH3COO]-

650.37115

237.7

[M+Na-2H]-

612.33197

227.9

[M]+

591.35675

229.1

[M]-

591.35785

229.1

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

Chembl386496

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe