CID 16098680

Chembl384890

Structural Information

Molecular Formula
C35H41ClN6O2
SMILES
CC1=C(C=C(C=C1)Cl)N2CCN(CC2)CC3=CN(N=N3)[C@@H](CC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)OC6CCC6
InChI
InChI=1S/C35H41ClN6O2/c1-26-15-16-29(36)23-33(26)41-19-17-40(18-20-41)24-30-25-42(39-38-30)34(22-28-11-6-3-7-12-28)32(21-27-9-4-2-5-10-27)37-35(43)44-31-13-8-14-31/h2-7,9-12,15-16,23,25,31-32,34H,8,13-14,17-22,24H2,1H3,(H,37,43)/t32-,34-/m0/s1
InChIKey
URDWVPSAQWDBTB-TWJUONSBSA-N
Compound name
cyclobutyl N-[(2S,3S)-3-[4-[[4-(5-chloro-2-methylphenyl)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 240.4
[M+Na]+ 635.28722 238.4
[M-H]- 611.29072 248.4
[M+NH4]+ 630.33182 229.9
[M+K]+ 651.26116 233.6
[M+H-H2O]+ 595.29526 217.7
[M+HCOO]- 657.29620 242.9
[M+CH3COO]- 671.31185 241.1
[M+Na-2H]- 633.27267 233.3
[M]+ 612.29745 245.6
[M]- 612.29855 245.6
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.