CID 6483218

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

Structural Information

Molecular Formula
C36H32N6O4
SMILES
CC(=O)C1=CC=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
InChI
InChI=1S/C36H32N6O4/c1-22(43)23-7-9-24(10-8-23)31-17-13-27(36(44)45)19-28(31)21-46-30-15-11-25(12-16-30)35-37-32-20-26(34-38-40-41-39-34)14-18-33(32)42(35)29-5-3-2-4-6-29/h7-20,29H,2-6,21H2,1H3,(H,44,45)(H,38,39,40,41)
InChIKey
RCYJLZKGMWJXEE-UHFFFAOYSA-N
Compound name
4-(4-acetylphenyl)-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

612.2485 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.25578 239.3
[M+Na]+ 635.23772 242.5
[M-H]- 611.24122 249.2
[M+NH4]+ 630.28232 234.1
[M+K]+ 651.21166 233.6
[M+H-H2O]+ 595.24576 224.1
[M+HCOO]- 657.24670 246.3
[M+CH3COO]- 671.26235 241.8
[M+Na-2H]- 633.22317 232.6
[M]+ 612.24795 237.0
[M]- 612.24905 237.0
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.