CID 6483274

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

Structural Information

Molecular Formula
C36H30N6O4
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=CC8=CC=CC=C8O7
InChI
InChI=1S/C36H30N6O4/c43-36(44)25-12-16-29(33-20-23-6-4-5-9-32(23)46-33)26(18-25)21-45-28-14-10-22(11-15-28)35-37-30-19-24(34-38-40-41-39-34)13-17-31(30)42(35)27-7-2-1-3-8-27/h4-6,9-20,27H,1-3,7-8,21H2,(H,43,44)(H,38,39,40,41)
InChIKey
DSPVIWXGYQUSGJ-UHFFFAOYSA-N
Compound name
4-(1-benzofuran-2-yl)-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

610.23285 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.24013 230.2
[M+Na]+ 633.22207 235.7
[M-H]- 609.22557 243.1
[M+NH4]+ 628.26667 227.2
[M+K]+ 649.19601 228.3
[M+H-H2O]+ 593.23011 217.1
[M+HCOO]- 655.23105 239.2
[M+CH3COO]- 669.24670 234.6
[M+Na-2H]- 631.20752 223.8
[M]+ 610.23230 231.0
[M]- 610.23340 231.0
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.