CID 5491816

3,4'-di-o-methylellagic acid

Structural Information

Molecular Formula
C16H10O8
SMILES
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)O
InChI
InChI=1S/C16H10O8/c1-21-8-4-6-9-10-5(15(19)23-13(9)11(8)18)3-7(17)12(22-2)14(10)24-16(6)20/h3-4,17-18H,1-2H3
InChIKey
SUBZWRYOAOVYOC-UHFFFAOYSA-N
Compound name
6,14-dihydroxy-7,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

330.03757 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04485 167.5
[M+Na]+ 353.02679 184.6
[M+NH4]+ 348.07139 174.3
[M+K]+ 369.00073 179.7
[M-H]- 329.03029 171.1
[M+Na-2H]- 351.01224 169.8
[M]+ 330.03702 171.1
[M]- 330.03812 171.1
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

patents stripe