CID 6483198

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

Structural Information

Molecular Formula
C34H29FN6O3
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
InChI
InChI=1S/C34H29FN6O3/c35-26-12-6-21(7-13-26)29-16-10-24(34(42)43)18-25(29)20-44-28-14-8-22(9-15-28)33-36-30-19-23(32-37-39-40-38-32)11-17-31(30)41(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,42,43)(H,37,38,39,40)
InChIKey
XKUYANXMISGRGY-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-fluorophenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.2285 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.23578 234.6
[M+Na]+ 611.21772 239.5
[M-H]- 587.22122 243.4
[M+NH4]+ 606.26232 230.8
[M+K]+ 627.19166 229.1
[M+H-H2O]+ 571.22576 218.4
[M+HCOO]- 633.22670 241.9
[M+CH3COO]- 647.24235 237.6
[M+Na-2H]- 609.20317 228.6
[M]+ 588.22795 231.0
[M]- 588.22905 231.0
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.