CID 16098645

Chembl386946

Structural Information

Molecular Formula
C36H43ClN6O2
SMILES
CC1=C(C=CC=C1Cl)N2CCN(CC2)CC3=CN(N=N3)[C@@H](CC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)OC6CCCC6
InChI
InChI=1S/C36H43ClN6O2/c1-27-32(37)17-10-18-34(27)42-21-19-41(20-22-42)25-30-26-43(40-39-30)35(24-29-13-6-3-7-14-29)33(23-28-11-4-2-5-12-28)38-36(44)45-31-15-8-9-16-31/h2-7,10-14,17-18,26,31,33,35H,8-9,15-16,19-25H2,1H3,(H,38,44)/t33-,35-/m0/s1
InChIKey
LCGCSKVEXKLAMZ-LRHLLKFHSA-N
Compound name
cyclopentyl N-[(2S,3S)-3-[4-[[4-(3-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

626.3136 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.32088 244.5
[M+Na]+ 649.30282 242.4
[M-H]- 625.30632 254.3
[M+NH4]+ 644.34742 240.8
[M+K]+ 665.27676 234.4
[M+H-H2O]+ 609.31086 227.8
[M+HCOO]- 671.31180 247.7
[M+CH3COO]- 685.32745 245.6
[M+Na-2H]- 647.28827 234.5
[M]+ 626.31305 240.7
[M]- 626.31415 240.7
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.