CID 16098719

Chembl375402

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)OC6CCCCCC6
InChI
InChI=1S/C38H47ClN6O2/c1-29-18-19-32(39)26-36(29)44-22-20-43(21-23-44)27-33-28-45(42-41-33)37(25-31-14-8-5-9-15-31)35(24-30-12-6-4-7-13-30)40-38(46)47-34-16-10-2-3-11-17-34/h4-9,12-15,18-19,26,28,34-35,37H,2-3,10-11,16-17,20-25,27H2,1H3,(H,40,46)/t35-,37-/m0/s1
InChIKey
GAUWOZJPCXUDKK-JSXFGMRASA-N
Compound name
cycloheptyl 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 255.3
[M+Na]+ 677.33412 253.1
[M-H]- 653.33762 264.4
[M+NH4]+ 672.37872 249.1
[M+K]+ 693.30806 249.1
[M+H-H2O]+ 637.34216 236.2
[M+HCOO]- 699.34310 256.2
[M+CH3COO]- 713.35875 254.9
[M+Na-2H]- 675.31957 246.6
[M]+ 654.34435 247.3
[M]- 654.34545 247.3
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.