CID 5272189

Benzoic acid, 4,4'-[3,7-dibenzofurandiylbis[(1-ethoxy-2-oxo-2,1-ethanediyl)imino]]bis-

Structural Information

Molecular Formula
C34H30N2O9
SMILES
CCOC(C(=O)C1=CC2=C(C=C1)C3=C(O2)C=C(C=C3)C(=O)C(NC4=CC=C(C=C4)C(=O)O)OCC)NC5=CC=C(C=C5)C(=O)O
InChI
InChI=1S/C34H30N2O9/c1-3-43-31(35-23-11-5-19(6-12-23)33(39)40)29(37)21-9-15-25-26-16-10-22(18-28(26)45-27(25)17-21)30(38)32(44-4-2)36-24-13-7-20(8-14-24)34(41)42/h5-18,31-32,35-36H,3-4H2,1-2H3,(H,39,40)(H,41,42)
InChIKey
WNZMHFJJGOKGJS-UHFFFAOYSA-N
Compound name
4-[[2-[7-[2-(4-carboxyanilino)-2-ethoxyacetyl]dibenzofuran-3-yl]-1-ethoxy-2-oxoethyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.1951 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.20238 240.6
[M+Na]+ 633.18432 240.4
[M-H]- 609.18782 249.4
[M+NH4]+ 628.22892 240.8
[M+K]+ 649.15826 241.3
[M+H-H2O]+ 593.19236 230.2
[M+HCOO]- 655.19330 254.2
[M+CH3COO]- 669.20895 266.8
[M+Na-2H]- 631.16977 237.8
[M]+ 610.19455 246.8
[M]- 610.19565 246.8
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.