CID 16098715

Chembl189218

Structural Information

Molecular Formula
C37H46ClN7O
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)NC6CCCCC6
InChI
InChI=1S/C37H46ClN7O/c1-28-17-18-31(38)25-35(28)44-21-19-43(20-22-44)26-33-27-45(42-41-33)36(24-30-13-7-3-8-14-30)34(23-29-11-5-2-6-12-29)40-37(46)39-32-15-9-4-10-16-32/h2-3,5-8,11-14,17-18,25,27,32,34,36H,4,9-10,15-16,19-24,26H2,1H3,(H2,39,40,46)/t34-,36-/m0/s1
InChIKey
APXGHZOGOVLNCM-GIWKVKTRSA-N
Compound name
1-[(2S,3S)-3-[4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]-3-cyclohexylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

639.3452 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.35248 247.0
[M+Na]+ 662.33442 243.2
[M-H]- 638.33792 255.1
[M+NH4]+ 657.37902 240.4
[M+K]+ 678.30836 233.8
[M+H-H2O]+ 622.34246 229.1
[M+HCOO]- 684.34340 248.4
[M+CH3COO]- 698.35905 246.5
[M+Na-2H]- 660.31987 240.2
[M]+ 639.34465 239.5
[M]- 639.34575 239.5
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.