CID 6483201

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

Structural Information

Molecular Formula
C34H28Cl2N6O3
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(=CC(=C7)Cl)Cl
InChI
InChI=1S/C34H28Cl2N6O3/c35-25-15-23(16-26(36)18-25)29-12-8-22(34(43)44)14-24(29)19-45-28-10-6-20(7-11-28)33-37-30-17-21(32-38-40-41-39-32)9-13-31(30)42(33)27-4-2-1-3-5-27/h6-18,27H,1-5,19H2,(H,43,44)(H,38,39,40,41)
InChIKey
VNRHKOSDLQGAIQ-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,5-dichlorophenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.16 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.16728 241.4
[M+Na]+ 661.14922 247.8
[M-H]- 637.15272 250.3
[M+NH4]+ 656.19382 237.5
[M+K]+ 677.12316 237.7
[M+H-H2O]+ 621.15726 225.1
[M+HCOO]- 683.15820 240.4
[M+CH3COO]- 697.17385 244.1
[M+Na-2H]- 659.13467 234.3
[M]+ 638.15945 243.0
[M]- 638.16055 243.0
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.