CID 6483272

3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-thienyl)benzoic acid

Structural Information

Molecular Formula
C32H28N6O3S
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=CS7
InChI
InChI=1S/C32H28N6O3S/c39-32(40)22-10-14-26(29-7-4-16-42-29)23(17-22)19-41-25-12-8-20(9-13-25)31-33-27-18-21(30-34-36-37-35-30)11-15-28(27)38(31)24-5-2-1-3-6-24/h4,7-18,24H,1-3,5-6,19H2,(H,39,40)(H,34,35,36,37)
InChIKey
DKINTJQGALLEMU-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-2-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.19434 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.20162 224.8
[M+Na]+ 599.18356 232.4
[M-H]- 575.18706 237.1
[M+NH4]+ 594.22816 225.4
[M+K]+ 615.15750 224.0
[M+H-H2O]+ 559.19160 214.5
[M+HCOO]- 621.19254 233.7
[M+CH3COO]- 635.20819 230.5
[M+Na-2H]- 597.16901 218.0
[M]+ 576.19379 227.0
[M]- 576.19489 227.0
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.