CID 6483199

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

Structural Information

Molecular Formula
C35H32N6O4
SMILES
COC1=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/C35H32N6O4/c1-44-28-13-7-22(8-14-28)30-17-11-25(35(42)43)19-26(30)21-45-29-15-9-23(10-16-29)34-36-31-20-24(33-37-39-40-38-33)12-18-32(31)41(34)27-5-3-2-4-6-27/h7-20,27H,2-6,21H2,1H3,(H,42,43)(H,37,38,39,40)
InChIKey
HTXBOZVBYMGTCC-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methoxyphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.2485 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.25578 236.8
[M+Na]+ 623.23772 240.7
[M-H]- 599.24122 246.7
[M+NH4]+ 618.28232 232.3
[M+K]+ 639.21166 231.7
[M+H-H2O]+ 583.24576 221.3
[M+HCOO]- 645.24670 244.9
[M+CH3COO]- 659.26235 239.7
[M+Na-2H]- 621.22317 231.3
[M]+ 600.24795 235.3
[M]- 600.24905 235.3
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.