CID 5276173

(4r)-1-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-4-hydroxy-pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C33H31N5O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N4C[C@@H](CC4C(=O)O)O)N=C2C5=CC6=NC=C(N=C6C=C5)C7=CC=CC=C7
InChI
InChI=1S/C33H31N5O4/c39-24-17-30(33(41)42)37(19-24)32(40)22-12-14-29-27(16-22)36-31(38(29)23-9-5-2-6-10-23)21-11-13-25-26(15-21)34-18-28(35-25)20-7-3-1-4-8-20/h1,3-4,7-8,11-16,18,23-24,30,39H,2,5-6,9-10,17,19H2,(H,41,42)/t24-,30?/m1/s1
InChIKey
RUUUFOGMOOFEDK-DDAUYOFQSA-N
Compound name
(4R)-1-[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.2376 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.24488 230.3
[M+Na]+ 584.22682 233.5
[M-H]- 560.23032 238.9
[M+NH4]+ 579.27142 229.9
[M+K]+ 600.20076 225.5
[M+H-H2O]+ 544.23486 216.6
[M+HCOO]- 606.23580 235.7
[M+CH3COO]- 620.25145 233.5
[M+Na-2H]- 582.21227 223.2
[M]+ 561.23705 225.6
[M]- 561.23815 225.6
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.