CID 16098713

Chembl267489

Structural Information

Molecular Formula
C36H43ClN6O
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)C6CCCC6
InChI
InChI=1S/C36H43ClN6O/c1-27-16-17-31(37)24-34(27)42-20-18-41(19-21-42)25-32-26-43(40-39-32)35(23-29-12-6-3-7-13-29)33(22-28-10-4-2-5-11-28)38-36(44)30-14-8-9-15-30/h2-7,10-13,16-17,24,26,30,33,35H,8-9,14-15,18-23,25H2,1H3,(H,38,44)/t33-,35-/m0/s1
InChIKey
BIELWGNQKSVTEJ-LRHLLKFHSA-N
Compound name
N-[(2S,3S)-3-[4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]cyclopentanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.31866 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.32594 243.0
[M+Na]+ 633.30788 241.1
[M-H]- 609.31138 252.5
[M+NH4]+ 628.35248 239.9
[M+K]+ 649.28182 232.2
[M+H-H2O]+ 593.31592 226.2
[M+HCOO]- 655.31686 245.9
[M+CH3COO]- 669.33251 244.1
[M+Na-2H]- 631.29333 232.6
[M]+ 610.31811 238.0
[M]- 610.31921 238.0
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.