CID 16098694

Chembl269769

Structural Information

Molecular Formula
C37H45ClN6O3
SMILES
CC1=C(C=C(C=C1)Cl)N2CCN(CC2)CC3=C(N(N=N3)[C@@H](CC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)OC6CCCC6)CO
InChI
InChI=1S/C37H45ClN6O3/c1-27-16-17-30(38)24-34(27)43-20-18-42(19-21-43)25-33-36(26-45)44(41-40-33)35(23-29-12-6-3-7-13-29)32(22-28-10-4-2-5-11-28)39-37(46)47-31-14-8-9-15-31/h2-7,10-13,16-17,24,31-32,35,45H,8-9,14-15,18-23,25-26H2,1H3,(H,39,46)/t32-,35-/m0/s1
InChIKey
YMEKXPCNYWVNEK-SHUZPENHSA-N
Compound name
cyclopentyl N-[(2S,3S)-3-[4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5-(hydroxymethyl)triazol-1-yl]-1,4-diphenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

656.32416 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.33144 249.1
[M+Na]+ 679.31338 246.7
[M-H]- 655.31688 258.1
[M+NH4]+ 674.35798 243.8
[M+K]+ 695.28732 239.0
[M+H-H2O]+ 639.32142 233.2
[M+HCOO]- 701.32236 250.9
[M+CH3COO]- 715.33801 249.5
[M+Na-2H]- 677.29883 238.4
[M]+ 656.32361 245.9
[M]- 656.32471 245.9
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.