CID 6483197

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

Structural Information

Molecular Formula
C34H29ClN6O3
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)Cl
InChI
InChI=1S/C34H29ClN6O3/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
RGPLAKAGVHICRW-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-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

604.199 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.20628 236.8
[M+Na]+ 627.18822 242.3
[M-H]- 603.19172 246.4
[M+NH4]+ 622.23282 233.3
[M+K]+ 643.16216 231.9
[M+H-H2O]+ 587.19626 220.9
[M+HCOO]- 649.19720 240.7
[M+CH3COO]- 663.21285 239.9
[M+Na-2H]- 625.17367 231.0
[M]+ 604.19845 236.3
[M]- 604.19955 236.3
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.