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]+ 301.09178 162.6
[M+Na]+ 323.07372 167.6
[M-H]- 299.07722 160.9
[M+NH4]+ 318.11832 174.6
[M+K]+ 339.04766 167.4
[M+H-H2O]+ 283.08176 157.0
[M+HCOO]- 345.08270 177.2
[M+CH3COO]- 359.09835 193.4
[M+Na-2H]- 321.05917 163.3
[M]+ 300.08395 164.8
[M]- 300.08505 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.