CID 5276094

2-{2-[4'-chloro-4-(2-methoxy-ethoxy)-biphen-2-yl]-quinolin-6-yl)-1-cyclohexyl-1h-benzoimidazole-5-carboxylic acid

Structural Information

Molecular Formula
C38H34ClN3O4
SMILES
COCCOC1=CC(=C(C=C1)C2=CC=C(C=C2)Cl)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O
InChI
InChI=1S/C38H34ClN3O4/c1-45-19-20-46-30-14-15-31(24-7-12-28(39)13-8-24)32(23-30)34-17-9-25-21-26(10-16-33(25)40-34)37-41-35-22-27(38(43)44)11-18-36(35)42(37)29-5-3-2-4-6-29/h7-18,21-23,29H,2-6,19-20H2,1H3,(H,43,44)
InChIKey
ZBEARXWXYRRERC-UHFFFAOYSA-N
Compound name
2-[2-[2-(4-chlorophenyl)-5-(2-methoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

631.22375 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.23103 254.1
[M+Na]+ 654.21297 259.0
[M-H]- 630.21647 264.7
[M+NH4]+ 649.25757 253.1
[M+K]+ 670.18691 250.0
[M+H-H2O]+ 614.22101 237.7
[M+HCOO]- 676.22195 259.3
[M+CH3COO]- 690.23760 257.1
[M+Na-2H]- 652.19842 249.1
[M]+ 631.22320 256.6
[M]- 631.22430 256.6
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

patents stripe