CID 6483212

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

Structural Information

Molecular Formula
C35H30N6O5
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(=O)O
InChI
InChI=1S/C35H30N6O5/c42-34(43)23-8-6-21(7-9-23)29-16-12-25(35(44)45)18-26(29)20-46-28-14-10-22(11-15-28)33-36-30-19-24(32-37-39-40-38-32)13-17-31(30)41(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,42,43)(H,44,45)(H,37,38,39,40)
InChIKey
NNJLBQULTMEXBW-UHFFFAOYSA-N
Compound name
4-(4-carboxyphenyl)-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

614.2278 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.23508 235.0
[M+Na]+ 637.21702 237.8
[M-H]- 613.22052 244.2
[M+NH4]+ 632.26162 229.1
[M+K]+ 653.19096 229.6
[M+H-H2O]+ 597.22506 220.5
[M+HCOO]- 659.22600 241.2
[M+CH3COO]- 673.24165 237.3
[M+Na-2H]- 635.20247 229.2
[M]+ 614.22725 232.3
[M]- 614.22835 232.3
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.