PubChemLite - Chembl386844 (C34H41N7O2)

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)CN5CCN(CC5)C6=CC=NC=C6

InChI

InChI=1S/C34H41N7O2/c42-34(43-31-13-7-8-14-31)36-32(23-27-9-3-1-4-10-27)33(24-28-11-5-2-6-12-28)41-26-29(37-38-41)25-39-19-21-40(22-20-39)30-15-17-35-18-16-30/h1-6,9-12,15-18,26,31-33H,7-8,13-14,19-25H2,(H,36,42)/t32-,33-/m0/s1

InChIKey

AWYYUZJMYHHIEM-LQJZCPKCSA-N

Compound name

cyclopentyl N-[(2S,3S)-1,4-diphenyl-3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]triazol-1-yl]butan-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]+	580.33943	228.1
[M+Na]+	602.32137	224.5
[M-H]-	578.32487	236.6
[M+NH4]+	597.36597	223.6
[M+K]+	618.29531	217.4
[M+H-H2O]+	562.32941	211.2
[M+HCOO]-	624.33035	235.3
[M+CH3COO]-	638.34600	229.3
[M+Na-2H]-	600.30682	221.5
[M]+	579.33160	220.9
[M]-	579.33270	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.33943

228.1

[M+Na]+

602.32137

224.5

[M-H]-

578.32487

236.6

[M+NH4]+

597.36597

223.6

[M+K]+

618.29531

217.4

[M+H-H2O]+

562.32941

211.2

[M+HCOO]-

624.33035

235.3

[M+CH3COO]-

638.34600

229.3

[M+Na-2H]-

600.30682

221.5

[M]+

579.33160

220.9

[M]-

579.33270

220.9

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

Chembl386844

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe