CID 6483283

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

Structural Information

Molecular Formula
C34H32N8O5
SMILES
COC1=NC(=NC=C1C2=C(C=C(C=C2)C(=O)O)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7)OC
InChI
InChI=1S/C34H32N8O5/c1-45-32-27(18-35-34(37-32)46-2)26-14-10-22(33(43)44)16-23(26)19-47-25-12-8-20(9-13-25)31-36-28-17-21(30-38-40-41-39-30)11-15-29(28)42(31)24-6-4-3-5-7-24/h8-18,24H,3-7,19H2,1-2H3,(H,43,44)(H,38,39,40,41)
InChIKey
DQCFBNZMBQACEP-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2,4-dimethoxypyrimidin-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.2496 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.25688 240.3
[M+Na]+ 655.23882 244.7
[M-H]- 631.24232 248.7
[M+NH4]+ 650.28342 232.2
[M+K]+ 671.21276 236.0
[M+H-H2O]+ 615.24686 224.4
[M+HCOO]- 677.24780 246.0
[M+CH3COO]- 691.26345 242.3
[M+Na-2H]- 653.22427 235.0
[M]+ 632.24905 240.8
[M]- 632.25015 240.8
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.