CID 6483286

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

Structural Information

Molecular Formula
C32H28N8O3
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=NC=CC=N7
InChI
InChI=1S/C32H28N8O3/c41-32(42)22-9-13-26(30-33-15-4-16-34-30)23(17-22)19-43-25-11-7-20(8-12-25)31-35-27-18-21(29-36-38-39-37-29)10-14-28(27)40(31)24-5-2-1-3-6-24/h4,7-18,24H,1-3,5-6,19H2,(H,41,42)(H,36,37,38,39)
InChIKey
KURVEBDTXWTBCJ-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-pyrimidin-2-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.22845 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.23573 227.0
[M+Na]+ 595.21767 231.8
[M-H]- 571.22117 234.8
[M+NH4]+ 590.26227 221.1
[M+K]+ 611.19161 221.4
[M+H-H2O]+ 555.22571 211.1
[M+HCOO]- 617.22665 233.4
[M+CH3COO]- 631.24230 229.7
[M+Na-2H]- 593.20312 223.6
[M]+ 572.22790 223.9
[M]- 572.22900 223.9
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.