CID 16098653

Chembl412476

Structural Information

Molecular Formula
C37H43N7O3
SMILES
C1CCC(C1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CC3=CC=CC=C3)N4C=C(N=N4)CN5CCC(CC5)N6C7=CC=CC=C7NC6=O
InChI
InChI=1S/C37H43N7O3/c45-36-38-32-17-9-10-18-34(32)44(36)30-19-21-42(22-20-30)25-29-26-43(41-40-29)35(24-28-13-5-2-6-14-28)33(23-27-11-3-1-4-12-27)39-37(46)47-31-15-7-8-16-31/h1-6,9-14,17-18,26,30-31,33,35H,7-8,15-16,19-25H2,(H,38,45)(H,39,46)/t33-,35-/m0/s1
InChIKey
JZVROWXMESBKDG-LRHLLKFHSA-N
Compound name
cyclopentyl N-[(2S,3S)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-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

633.3427 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.34998 233.8
[M+Na]+ 656.33192 231.7
[M-H]- 632.33542 244.2
[M+NH4]+ 651.37652 229.9
[M+K]+ 672.30586 224.8
[M+H-H2O]+ 616.33996 219.4
[M+HCOO]- 678.34090 241.0
[M+CH3COO]- 692.35655 235.4
[M+Na-2H]- 654.31737 224.9
[M]+ 633.34215 228.9
[M]- 633.34325 228.9
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.