CID 16098621

Chembl386495

Structural Information

Molecular Formula
C36H43N5O2
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=CC=C6
InChI
InChI=1S/C36H43N5O2/c42-36(43-33-18-10-11-19-33)37-34(24-28-12-4-1-5-13-28)35(25-29-14-6-2-7-15-29)41-27-32(38-39-41)26-40-22-20-31(21-23-40)30-16-8-3-9-17-30/h1-9,12-17,27,31,33-35H,10-11,18-26H2,(H,37,42)/t34-,35-/m0/s1
InChIKey
UOSKDHUODIIBLH-PXLJZGITSA-N
Compound name
cyclopentyl N-[(2S,3S)-1,4-diphenyl-3-[4-[(4-phenylpiperidin-1-yl)methyl]triazol-1-yl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

577.3417 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.34898 232.8
[M+Na]+ 600.33092 228.3
[M-H]- 576.33442 243.2
[M+NH4]+ 595.37552 230.9
[M+K]+ 616.30486 221.5
[M+H-H2O]+ 560.33896 217.0
[M+HCOO]- 622.33990 241.9
[M+CH3COO]- 636.35555 234.5
[M+Na-2H]- 598.31637 224.7
[M]+ 577.34115 225.2
[M]- 577.34225 225.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.