CID 16681742

Isosulochrin

Structural Information

Molecular Formula
C17H16O7
SMILES
CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2O)OC)C(=O)OC)O
InChI
InChI=1S/C17H16O7/c1-8-4-11(18)15(12(19)5-8)16(21)14-10(17(22)24-3)6-9(23-2)7-13(14)20/h4-7,18-20H,1-3H3
InChIKey
XKIBNYJGNBTYMP-UHFFFAOYSA-N
Compound name
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

332.0896 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09688 174.3
[M+Na]+ 355.07882 186.1
[M+NH4]+ 350.12342 178.4
[M+K]+ 371.05276 183.1
[M-H]- 331.08232 174.6
[M+Na-2H]- 353.06427 177.9
[M]+ 332.08905 175.7
[M]- 332.09015 175.7
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.