CID 16098673

Chembl219018

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)C6CCCCC6
InChI
InChI=1S/C37H45ClN6O/c1-28-17-18-32(38)25-35(28)43-21-19-42(20-22-43)26-33-27-44(41-40-33)36(24-30-13-7-3-8-14-30)34(23-29-11-5-2-6-12-29)39-37(45)31-15-9-4-10-16-31/h2-3,5-8,11-14,17-18,25,27,31,34,36H,4,9-10,15-16,19-24,26H2,1H3,(H,39,45)/t34-,36-/m0/s1
InChIKey
JUNAZRZCWVUSAR-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]cyclohexanecarboxamide
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 247.3
[M+Na]+ 647.32357 244.2
[M-H]- 623.32707 255.2
[M+NH4]+ 642.36817 241.4
[M+K]+ 663.29751 234.5
[M+H-H2O]+ 607.33161 229.1
[M+HCOO]- 669.33255 247.4
[M+CH3COO]- 683.34820 247.0
[M+Na-2H]- 645.30902 238.8
[M]+ 624.33380 240.0
[M]- 624.33490 240.0
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.