PubChemLite - Chembl218966 (C35H42N6O3)

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(=CC=C6)O

InChI

InChI=1S/C35H42N6O3/c42-31-15-9-14-30(24-31)40-20-18-39(19-21-40)25-29-26-41(38-37-29)34(23-28-12-5-2-6-13-28)33(22-27-10-3-1-4-11-27)36-35(43)44-32-16-7-8-17-32/h1-6,9-15,24,26,32-34,42H,7-8,16-23,25H2,(H,36,43)/t33-,34-/m0/s1

InChIKey

QHWGMGROHFLAKC-HEVIKAOCSA-N

Compound name

cyclopentyl N-[(2S,3S)-3-[4-[[4-(3-hydroxyphenyl)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]+	595.33913	232.0
[M+Na]+	617.32107	228.1
[M-H]-	593.32457	240.9
[M+NH4]+	612.36567	227.7
[M+K]+	633.29501	221.5
[M+H-H2O]+	577.32911	216.4
[M+HCOO]-	639.33005	239.0
[M+CH3COO]-	653.34570	233.2
[M+Na-2H]-	615.30652	224.3
[M]+	594.33130	224.8
[M]-	594.33240	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.33913

232.0

[M+Na]+

617.32107

228.1

[M-H]-

593.32457

240.9

[M+NH4]+

612.36567

227.7

[M+K]+

633.29501

221.5

[M+H-H2O]+

577.32911

216.4

[M+HCOO]-

639.33005

239.0

[M+CH3COO]-

653.34570

233.2

[M+Na-2H]-

615.30652

224.3

[M]+

594.33130

224.8

[M]-

594.33240

224.8

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

Chembl218966

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe