CID 131841609

4-[(e)-2-(3,4-dihydroxyphenyl)ethenyl]-1,7-dihydroxy-2,3,5-trioxabicyclo[2.2.2]oct-7-en-6-one

Structural Information

Molecular Formula
C13H10O8
SMILES
C1=CC(=C(C=C1/C=C/C23C=C(C(C(=O)O2)(OO3)O)O)O)O
InChI
InChI=1S/C13H10O8/c14-8-2-1-7(5-9(8)15)3-4-12-6-10(16)13(18,21-20-12)11(17)19-12/h1-6,14-16,18H/b4-3+
InChIKey
YKRIHJNBOCNWST-ONEGZZNKSA-N
Compound name
4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-1,7-dihydroxy-2,3,5-trioxabicyclo[2.2.2]oct-7-en-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

294.03757 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.044846 158.7
[M+Na]+ 317.026788 166.8
[M-H]- 293.030294 157.1
[M+NH4]+ 312.071393 175.9
[M+K]+ 333.000728 167.6
[M+H-H2O]+ 277.034830 153.4
[M+HCOO]- 339.035771 165.0
[M+CH3COO]- 353.051421 168.7
[M+Na-2H]- 315.012236 173.3
[M]+ 294.03702142 165.9
[M]- 294.03811858 165.9
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.