CID 6475759

(4e)-4-[(3,4-dihydroxyphenyl)methylene]-2-(3-hydroxy-4-methyl-phenyl)-5-oxo-tetrahydrofuran-3-carboxylic acid

Structural Information

Molecular Formula
C19H16O7
SMILES
CC1=C(C=C(C=C1)C2C(/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)O2)C(=O)O)O
InChI
InChI=1S/C19H16O7/c1-9-2-4-11(8-14(9)21)17-16(18(23)24)12(19(25)26-17)6-10-3-5-13(20)15(22)7-10/h2-8,16-17,20-22H,1H3,(H,23,24)/b12-6+
InChIKey
YGMHESVEXXRCKR-WUXMJOGZSA-N
Compound name
(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-2-(3-hydroxy-4-methylphenyl)-5-oxooxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.0896 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.09688 179.2
[M+Na]+ 379.07882 186.9
[M-H]- 355.08232 185.7
[M+NH4]+ 374.12342 189.9
[M+K]+ 395.05276 183.3
[M+H-H2O]+ 339.08686 172.7
[M+HCOO]- 401.08780 194.9
[M+CH3COO]- 415.10345 206.9
[M+Na-2H]- 377.06427 176.2
[M]+ 356.08905 178.9
[M]- 356.09015 178.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.