CID 6483275

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

Structural Information

Molecular Formula
C32H28N6O4
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=CO7
InChI
InChI=1S/C32H28N6O4/c39-32(40)22-10-14-26(29-7-4-16-41-29)23(17-22)19-42-25-12-8-20(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
KXRCGRFIBLSTCS-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(furan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.2172 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.22448 220.5
[M+Na]+ 583.20642 226.2
[M-H]- 559.20992 232.8
[M+NH4]+ 578.25102 218.7
[M+K]+ 599.18036 219.4
[M+H-H2O]+ 543.21446 207.8
[M+HCOO]- 605.21540 231.5
[M+CH3COO]- 619.23105 225.9
[M+Na-2H]- 581.19187 214.5
[M]+ 560.21665 221.2
[M]- 560.21775 221.2
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.