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]+ 295.04485 158.7
[M+Na]+ 317.02679 166.8
[M-H]- 293.03029 157.1
[M+NH4]+ 312.07139 175.9
[M+K]+ 333.00073 167.6
[M+H-H2O]+ 277.03483 153.4
[M+HCOO]- 339.03577 165.0
[M+CH3COO]- 353.05142 168.7
[M+Na-2H]- 315.01224 173.3
[M]+ 294.03702 165.9
[M]- 294.03812 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.