CID 16098712

Chembl407997

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)OCC6CCCC6
InChI
InChI=1S/C37H45ClN6O2/c1-28-16-17-32(38)24-35(28)43-20-18-42(19-21-43)25-33-26-44(41-40-33)36(23-30-12-6-3-7-13-30)34(22-29-10-4-2-5-11-29)39-37(45)46-27-31-14-8-9-15-31/h2-7,10-13,16-17,24,26,31,34,36H,8-9,14-15,18-23,25,27H2,1H3,(H,39,45)/t34-,36-/m0/s1
InChIKey
SMNNKNAUJOFDFI-GIWKVKTRSA-N
Compound name
cyclopentylmethyl 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 248.1
[M+Na]+ 663.31842 245.5
[M-H]- 639.32192 257.7
[M+NH4]+ 658.36302 243.8
[M+K]+ 679.29236 237.4
[M+H-H2O]+ 623.32646 231.2
[M+HCOO]- 685.32740 250.9
[M+CH3COO]- 699.34305 248.8
[M+Na-2H]- 661.30387 237.7
[M]+ 640.32865 244.6
[M]- 640.32975 244.6
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.