CID 6426649

4-((2-((4-((2-hydroxyethoxy)carbonyl)benzoyl)oxy)ethoxy)carbonyl)benzoic acid

Structural Information

Molecular Formula
C20H18O9
SMILES
C1=CC(=CC=C1C(=O)O)C(=O)OCCOC(=O)C2=CC=C(C=C2)C(=O)OCCO
InChI
InChI=1S/C20H18O9/c21-9-10-27-18(24)15-5-7-16(8-6-15)20(26)29-12-11-28-19(25)14-3-1-13(2-4-14)17(22)23/h1-8,21H,9-12H2,(H,22,23)
InChIKey
KIBVCBDFRCQZMD-UHFFFAOYSA-N
Compound name
4-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxycarbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

402.0951 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.102376 188.0
[M+Na]+ 425.084318 191.6
[M-H]- 401.087824 191.5
[M+NH4]+ 420.128923 196.2
[M+K]+ 441.058258 190.9
[M+H-H2O]+ 385.092360 179.1
[M+HCOO]- 447.093301 205.8
[M+CH3COO]- 461.108951 215.3
[M+Na-2H]- 423.069766 186.7
[M]+ 402.09455142 193.5
[M]- 402.09564858 193.5
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

patents stripe