CID 5276131

1h-benzimidazole-5-carboxylic acid, 2-[2-(4'-chloro-4-methoxy[1,1'-biphenyl]-2-yl)-6-quinolinyl]-1-(4-methylcyclohexyl)-

Structural Information

Molecular Formula
C37H32ClN3O3
SMILES
CC1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=C(C=CC(=C6)OC)C7=CC=C(C=C7)Cl
InChI
InChI=1S/C37H32ClN3O3/c1-22-3-12-28(13-4-22)41-35-18-9-26(37(42)43)20-34(35)40-36(41)25-8-16-32-24(19-25)7-17-33(39-32)31-21-29(44-2)14-15-30(31)23-5-10-27(38)11-6-23/h5-11,14-22,28H,3-4,12-13H2,1-2H3,(H,42,43)
InChIKey
NLMBEVDGYJPEGP-UHFFFAOYSA-N
Compound name
2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-(4-methylcyclohexyl)benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

601.2132 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.22048 250.3
[M+Na]+ 624.20242 256.9
[M-H]- 600.20592 261.5
[M+NH4]+ 619.24702 251.0
[M+K]+ 640.17636 247.2
[M+H-H2O]+ 584.21046 234.4
[M+HCOO]- 646.21140 255.7
[M+CH3COO]- 660.22705 254.2
[M+Na-2H]- 622.18787 244.7
[M]+ 601.21265 251.8
[M]- 601.21375 251.8
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