CID 5275973

1h-benzimidazole-5-carboxylic acid, 2-[2-[4'-chloro-4-(1-pyrrolidinylcarbonyl)[1,1'-biphenyl]-2-yl]-6-quinoxalinyl]-1-cyclohexyl-

Structural Information

Molecular Formula
C39H34ClN5O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=NC=C(N=C5C=C4)C6=C(C=CC(=C6)C(=O)N7CCCC7)C8=CC=C(C=C8)Cl
InChI
InChI=1S/C39H34ClN5O3/c40-28-13-8-24(9-14-28)30-15-10-26(38(46)44-18-4-5-19-44)20-31(30)35-23-41-33-21-25(11-16-32(33)42-35)37-43-34-22-27(39(47)48)12-17-36(34)45(37)29-6-2-1-3-7-29/h8-17,20-23,29H,1-7,18-19H2,(H,47,48)
InChIKey
XGGBQYSSYKJRQG-UHFFFAOYSA-N
Compound name
2-[2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinoxalin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.23505 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.24233 251.3
[M+Na]+ 678.22427 254.7
[M-H]- 654.22777 262.8
[M+NH4]+ 673.26887 248.0
[M+K]+ 694.19821 244.9
[M+H-H2O]+ 638.23231 234.8
[M+HCOO]- 700.23325 252.1
[M+CH3COO]- 714.24890 253.0
[M+Na-2H]- 676.20972 241.9
[M]+ 655.23450 248.6
[M]- 655.23560 248.6
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.