CID 160505

Sulochrin

Structural Information

Molecular Formula
C17H16O7
SMILES
CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O
InChI
InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3
InChIKey
YJRLSCDUYLRBIZ-UHFFFAOYSA-N
Compound name
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

29
References

118
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 171.2
[M+Na]+ 355.07882 179.6
[M-H]- 331.08232 175.2
[M+NH4]+ 350.12342 183.3
[M+K]+ 371.05276 177.6
[M+H-H2O]+ 315.08686 164.1
[M+HCOO]- 377.08780 189.6
[M+CH3COO]- 391.10345 206.1
[M+Na-2H]- 353.06427 170.1
[M]+ 332.08905 175.6
[M]- 332.09015 175.6
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