CID 16098627

Chembl386845

Structural Information

Molecular Formula
C35H41ClN6O2
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=C6Cl
InChI
InChI=1S/C35H41ClN6O2/c36-31-17-9-10-18-33(31)41-21-19-40(20-22-41)25-29-26-42(39-38-29)34(24-28-13-5-2-6-14-28)32(23-27-11-3-1-4-12-27)37-35(43)44-30-15-7-8-16-30/h1-6,9-14,17-18,26,30,32,34H,7-8,15-16,19-25H2,(H,37,43)/t32-,34-/m0/s1
InChIKey
JEHQTDFZEXNMHZ-TWJUONSBSA-N
Compound name
cyclopentyl N-[(2S,3S)-3-[4-[[4-(2-chlorophenyl)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

612.298 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.30528 238.9
[M+Na]+ 635.28722 236.4
[M-H]- 611.29072 248.4
[M+NH4]+ 630.33182 235.5
[M+K]+ 651.26116 228.6
[M+H-H2O]+ 595.29526 222.1
[M+HCOO]- 657.29620 242.5
[M+CH3COO]- 671.31185 240.2
[M+Na-2H]- 633.27267 230.2
[M]+ 612.29745 234.4
[M]- 612.29855 234.4
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.