CID 16098684

Chembl376415

Structural Information

Molecular Formula
C38H47ClN6O2
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)OCC6CCCCC6
InChI
InChI=1S/C38H47ClN6O2/c1-29-17-18-33(39)25-36(29)44-21-19-43(20-22-44)26-34-27-45(42-41-34)37(24-31-13-7-3-8-14-31)35(23-30-11-5-2-6-12-30)40-38(46)47-28-32-15-9-4-10-16-32/h2-3,5-8,11-14,17-18,25,27,32,35,37H,4,9-10,15-16,19-24,26,28H2,1H3,(H,40,46)/t35-,37-/m0/s1
InChIKey
HBIHEGWIDCUNOE-JSXFGMRASA-N
Compound name
cyclohexylmethyl 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

654.3449 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.35218 252.5
[M+Na]+ 677.33412 248.6
[M-H]- 653.33762 260.3
[M+NH4]+ 672.37872 245.3
[M+K]+ 693.30806 239.8
[M+H-H2O]+ 637.34216 234.1
[M+HCOO]- 699.34310 252.4
[M+CH3COO]- 713.35875 251.6
[M+Na-2H]- 675.31957 243.9
[M]+ 654.34435 246.6
[M]- 654.34545 246.6
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.