CID 16098679

Chembl219020

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)OCC6CC6
InChI
InChI=1S/C35H41ClN6O2/c1-26-12-15-30(36)22-33(26)41-18-16-40(17-19-41)23-31-24-42(39-38-31)34(21-28-10-6-3-7-11-28)32(20-27-8-4-2-5-9-27)37-35(43)44-25-29-13-14-29/h2-12,15,22,24,29,32,34H,13-14,16-21,23,25H2,1H3,(H,37,43)/t32-,34-/m0/s1
InChIKey
XSTFHVHMFWSINH-TWJUONSBSA-N
Compound name
cyclopropylmethyl 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

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.30528 242.9
[M+Na]+ 635.28722 244.2
[M-H]- 611.29072 251.8
[M+NH4]+ 630.33182 234.6
[M+K]+ 651.26116 234.8
[M+H-H2O]+ 595.29526 228.0
[M+HCOO]- 657.29620 248.9
[M+CH3COO]- 671.31185 244.3
[M+Na-2H]- 633.27267 236.6
[M]+ 612.29745 243.6
[M]- 612.29855 243.6
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.