CID 16098643

Chembl386945

Structural Information

Molecular Formula
C35H40Cl2N6O2
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)Cl)Cl
InChI
InChI=1S/C35H40Cl2N6O2/c36-31-16-15-29(23-32(31)37)42-19-17-41(18-20-42)24-28-25-43(40-39-28)34(22-27-11-5-2-6-12-27)33(21-26-9-3-1-4-10-26)38-35(44)45-30-13-7-8-14-30/h1-6,9-12,15-16,23,25,30,33-34H,7-8,13-14,17-22,24H2,(H,38,44)/t33-,34-/m0/s1
InChIKey
QARCDNGFNMMTDQ-HEVIKAOCSA-N
Compound name
cyclopentyl N-[(2S,3S)-3-[4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.259 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.26628 245.0
[M+Na]+ 669.24822 243.8
[M-H]- 645.25172 254.0
[M+NH4]+ 664.29282 241.3
[M+K]+ 685.22216 235.6
[M+H-H2O]+ 629.25626 228.0
[M+HCOO]- 691.25720 243.7
[M+CH3COO]- 705.27285 245.8
[M+Na-2H]- 667.23367 234.9
[M]+ 646.25845 242.7
[M]- 646.25955 242.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.