CID 6483208

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

Structural Information

Molecular Formula
C35H29N7O3
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)C#N
InChI
InChI=1S/C35H29N7O3/c36-20-22-6-8-23(9-7-22)30-16-12-26(35(43)44)18-27(30)21-45-29-14-10-24(11-15-29)34-37-31-19-25(33-38-40-41-39-33)13-17-32(31)42(34)28-4-2-1-3-5-28/h6-19,28H,1-5,21H2,(H,43,44)(H,38,39,40,41)
InChIKey
OGMKXGTWDSGLKW-UHFFFAOYSA-N
Compound name
4-(4-cyanophenyl)-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

595.2332 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.24048 233.6
[M+Na]+ 618.22242 239.8
[M-H]- 594.22592 237.7
[M+NH4]+ 613.26702 228.3
[M+K]+ 634.19636 226.0
[M+H-H2O]+ 578.23046 211.4
[M+HCOO]- 640.23140 238.0
[M+CH3COO]- 654.24705 234.3
[M+Na-2H]- 616.20787 227.3
[M]+ 595.23265 224.8
[M]- 595.23375 224.8
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.