PubChemLite - Chembl386943 (C35H41FN6O2)

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=C(C=C6)F

InChI

InChI=1S/C35H41FN6O2/c36-29-15-17-31(18-16-29)41-21-19-40(20-22-41)25-30-26-42(39-38-30)34(24-28-11-5-2-6-12-28)33(23-27-9-3-1-4-10-27)37-35(43)44-32-13-7-8-14-32/h1-6,9-12,15-18,26,32-34H,7-8,13-14,19-25H2,(H,37,43)/t33-,34-/m0/s1

InChIKey

QOTQDKQOBLOSAZ-HEVIKAOCSA-N

Compound name

cyclopentyl N-[(2S,3S)-3-[4-[[4-(4-fluorophenyl)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]+	597.33478	234.9
[M+Na]+	619.31672	231.8
[M-H]-	595.32022	243.5
[M+NH4]+	614.36132	231.2
[M+K]+	635.29066	224.3
[M+H-H2O]+	579.32476	217.8
[M+HCOO]-	641.32570	242.0
[M+CH3COO]-	655.34135	236.0
[M+Na-2H]-	617.30217	226.2
[M]+	596.32695	227.1
[M]-	596.32805	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.33478

234.9

[M+Na]+

619.31672

231.8

[M-H]-

595.32022

243.5

[M+NH4]+

614.36132

231.2

[M+K]+

635.29066

224.3

[M+H-H2O]+

579.32476

217.8

[M+HCOO]-

641.32570

242.0

[M+CH3COO]-

655.34135

236.0

[M+Na-2H]-

617.30217

226.2

[M]+

596.32695

227.1

[M]-

596.32805

227.1

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

Chembl386943

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe