CID 16098648

Chembl218004

Structural Information

Molecular Formula
C36H42ClN5O3
SMILES
C1CCC(C1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CC3=CC=CC=C3)N4C=C(N=N4)CN5CCC(CC5)(C6=CC=C(C=C6)Cl)O
InChI
InChI=1S/C36H42ClN5O3/c37-30-17-15-29(16-18-30)36(44)19-21-41(22-20-36)25-31-26-42(40-39-31)34(24-28-11-5-2-6-12-28)33(23-27-9-3-1-4-10-27)38-35(43)45-32-13-7-8-14-32/h1-6,9-12,15-18,26,32-34,44H,7-8,13-14,19-25H2,(H,38,43)/t33-,34-/m0/s1
InChIKey
CENPSRMENHBYJI-HEVIKAOCSA-N
Compound name
cyclopentyl N-[(2S,3S)-3-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-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

627.2976 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.30488 242.0
[M+Na]+ 650.28682 239.7
[M-H]- 626.29032 251.9
[M+NH4]+ 645.33142 240.7
[M+K]+ 666.26076 232.7
[M+H-H2O]+ 610.29486 226.5
[M+HCOO]- 672.29580 245.7
[M+CH3COO]- 686.31145 243.4
[M+Na-2H]- 648.27227 233.9
[M]+ 627.29705 237.6
[M]- 627.29815 237.6
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.