CID 6483204

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

Structural Information

Molecular Formula
C34H28ClFN6O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C4=NNN=N4)N=C2C5=CC=C(C=C5)OCC6=C(C=CC(=C6)C(=O)O)C7=CC(=C(C=C7)F)Cl
InChI
InChI=1S/C34H28ClFN6O3/c35-28-17-21(9-14-29(28)36)27-13-8-23(34(43)44)16-24(27)19-45-26-11-6-20(7-12-26)33-37-30-18-22(32-38-40-41-39-32)10-15-31(30)42(33)25-4-2-1-3-5-25/h6-18,25H,1-5,19H2,(H,43,44)(H,38,39,40,41)
InChIKey
OXJOLLACIKMVSX-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.1895 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.19678 241.0
[M+Na]+ 645.17872 247.3
[M-H]- 621.18222 249.7
[M+NH4]+ 640.22332 237.0
[M+K]+ 661.15266 236.5
[M+H-H2O]+ 605.18676 224.4
[M+HCOO]- 667.18770 243.8
[M+CH3COO]- 681.20335 243.8
[M+Na-2H]- 643.16417 233.9
[M]+ 622.18895 240.4
[M]- 622.19005 240.4
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.