CID 6483280

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

Structural Information

Molecular Formula
C33H28N6O5
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=C(O7)C=O
InChI
InChI=1S/C33H28N6O5/c40-18-26-12-15-30(44-26)27-13-8-22(33(41)42)16-23(27)19-43-25-10-6-20(7-11-25)32-34-28-17-21(31-35-37-38-36-31)9-14-29(28)39(32)24-4-2-1-3-5-24/h6-18,24H,1-5,19H2,(H,41,42)(H,35,36,37,38)
InChIKey
UBZVZRMXBMCUBJ-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(5-formylfuran-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.2121 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.21938 227.6
[M+Na]+ 611.20132 233.3
[M-H]- 587.20482 240.2
[M+NH4]+ 606.24592 224.6
[M+K]+ 627.17526 226.8
[M+H-H2O]+ 571.20936 215.0
[M+HCOO]- 633.21030 238.4
[M+CH3COO]- 647.22595 232.6
[M+Na-2H]- 609.18677 220.6
[M]+ 588.21155 229.5
[M]- 588.21265 229.5
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.