CID 6483217

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

Structural Information

Molecular Formula
C36H34N6O5
SMILES
COC1=C(C=C(C=C1)C2=C(C=C(C=C2)C(=O)O)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7)OC
InChI
InChI=1S/C36H34N6O5/c1-45-32-17-12-23(20-33(32)46-2)29-15-10-25(36(43)44)18-26(29)21-47-28-13-8-22(9-14-28)35-37-30-19-24(34-38-40-41-39-34)11-16-31(30)42(35)27-6-4-3-5-7-27/h8-20,27H,3-7,21H2,1-2H3,(H,43,44)(H,38,39,40,41)
InChIKey
XADQIUBESJODKP-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.2591 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.26638 243.5
[M+Na]+ 653.24832 247.2
[M-H]- 629.25182 253.7
[M+NH4]+ 648.29292 237.9
[M+K]+ 669.22226 239.2
[M+H-H2O]+ 613.25636 228.0
[M+HCOO]- 675.25730 251.3
[M+CH3COO]- 689.27295 246.1
[M+Na-2H]- 651.23377 237.2
[M]+ 630.25855 243.9
[M]- 630.25965 243.9
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.