CID 6483206

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

Structural Information

Molecular Formula
C36H33N7O4
SMILES
CC(=O)NC1=CC=CC(=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
InChI
InChI=1S/C36H33N7O4/c1-22(44)37-28-7-5-6-24(19-28)31-16-12-26(36(45)46)18-27(31)21-47-30-14-10-23(11-15-30)35-38-32-20-25(34-39-41-42-40-34)13-17-33(32)43(35)29-8-3-2-4-9-29/h5-7,10-20,29H,2-4,8-9,21H2,1H3,(H,37,44)(H,45,46)(H,39,40,41,42)
InChIKey
NYLRVABCBHTREG-UHFFFAOYSA-N
Compound name
4-(3-acetamidophenyl)-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

627.2594 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.26668 238.3
[M+Na]+ 650.24862 240.7
[M-H]- 626.25212 248.5
[M+NH4]+ 645.29322 232.5
[M+K]+ 666.22256 232.1
[M+H-H2O]+ 610.25666 223.3
[M+HCOO]- 672.25760 246.5
[M+CH3COO]- 686.27325 240.6
[M+Na-2H]- 648.23407 233.6
[M]+ 627.25885 235.7
[M]- 627.25995 235.7
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.