CID 131750879

Dimethyl fukiic acid

Structural Information

Molecular Formula
C13H16O8
SMILES
COC(=O)C(C(CC1=CC(=C(C=C1)O)O)(C(=O)OC)O)O
InChI
InChI=1S/C13H16O8/c1-20-11(17)10(16)13(19,12(18)21-2)6-7-3-4-8(14)9(15)5-7/h3-5,10,14-16,19H,6H2,1-2H3
InChIKey
QHQANDJGWIVAAC-UHFFFAOYSA-N
Compound name
dimethyl 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.0845 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.091776 162.6
[M+Na]+ 323.073718 167.6
[M-H]- 299.077224 160.9
[M+NH4]+ 318.118323 174.6
[M+K]+ 339.047658 167.4
[M+H-H2O]+ 283.081760 157.0
[M+HCOO]- 345.082701 177.2
[M+CH3COO]- 359.098351 193.4
[M+Na-2H]- 321.059166 163.3
[M]+ 300.08395142 164.8
[M]- 300.08504858 164.8
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.