CID 16074326

[1,1'-biphenyl]-4-carboxylic acid, 3'-chloro-2-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)-1h-benzimidazol-2-yl]-3-fluorophenoxy]methyl]-4'-fluoro-

Structural Information

Molecular Formula
C34H27ClF2N6O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C4=NNN=N4)N=C2C5=C(C=C(C=C5)OCC6=C(C=CC(=C6)C(=O)O)C7=CC(=C(C=C7)F)Cl)F
InChI
InChI=1S/C34H27ClF2N6O3/c35-27-15-19(7-12-28(27)36)25-10-6-21(34(44)45)14-22(25)18-46-24-9-11-26(29(37)17-24)33-38-30-16-20(32-39-41-42-40-32)8-13-31(30)43(33)23-4-2-1-3-5-23/h6-17,23H,1-5,18H2,(H,44,45)(H,39,40,41,42)
InChIKey
PVNSZLPWMVQZLL-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.1801 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.18738 245.1
[M+Na]+ 663.16932 252.4
[M-H]- 639.17282 253.0
[M+NH4]+ 658.21392 240.7
[M+K]+ 679.14326 241.0
[M+H-H2O]+ 623.17736 227.9
[M+HCOO]- 685.17830 247.0
[M+CH3COO]- 699.19395 247.7
[M+Na-2H]- 661.15477 236.7
[M]+ 640.17955 244.3
[M]- 640.18065 244.3
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.