CID 16098672

Chembl407996

Structural Information

Molecular Formula
C37H45ClN6O
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)CC6CCCC6
InChI
InChI=1S/C37H45ClN6O/c1-28-16-17-32(38)25-35(28)43-20-18-42(19-21-43)26-33-27-44(41-40-33)36(23-30-12-6-3-7-13-30)34(22-29-10-4-2-5-11-29)39-37(45)24-31-14-8-9-15-31/h2-7,10-13,16-17,25,27,31,34,36H,8-9,14-15,18-24,26H2,1H3,(H,39,45)/t34-,36-/m0/s1
InChIKey
YSKBMUWMMVYVGD-GIWKVKTRSA-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]-2-cyclopentylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.33435 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.34163 246.6
[M+Na]+ 647.32357 244.3
[M-H]- 623.32707 256.0
[M+NH4]+ 642.36817 243.0
[M+K]+ 663.29751 235.2
[M+H-H2O]+ 607.33161 229.6
[M+HCOO]- 669.33255 249.2
[M+CH3COO]- 683.34820 247.3
[M+Na-2H]- 645.30902 235.8
[M]+ 624.33380 241.9
[M]- 624.33490 241.9
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.