CID 16098683

Chembl219071

Structural Information

Molecular Formula
C37H45ClN6O2
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)OC6CCCCC6
InChI
InChI=1S/C37H45ClN6O2/c1-28-17-18-31(38)25-35(28)43-21-19-42(20-22-43)26-32-27-44(41-40-32)36(24-30-13-7-3-8-14-30)34(23-29-11-5-2-6-12-29)39-37(45)46-33-15-9-4-10-16-33/h2-3,5-8,11-14,17-18,25,27,33-34,36H,4,9-10,15-16,19-24,26H2,1H3,(H,39,45)/t34-,36-/m0/s1
InChIKey
WVOFKZMKDMQBDC-GIWKVKTRSA-N
Compound name
cyclohexyl N-[(2S,3S)-3-[4-[[4-(5-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

640.3292 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.33648 248.9
[M+Na]+ 663.31842 245.6
[M-H]- 639.32192 257.0
[M+NH4]+ 658.36302 242.3
[M+K]+ 679.29236 236.8
[M+H-H2O]+ 623.32646 230.7
[M+HCOO]- 685.32740 249.2
[M+CH3COO]- 699.34305 248.5
[M+Na-2H]- 661.30387 240.8
[M]+ 640.32865 242.8
[M]- 640.32975 242.8
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.