CID 11954191

Demethylsulochrin(2-)

Structural Information

Molecular Formula
C16H14O7
SMILES
CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2OC)O)C(=O)O)O
InChI
InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)
InChIKey
XMNMFMYKFRXRFH-UHFFFAOYSA-N
Compound name
2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

318.07394 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08122 170.3
[M+Na]+ 341.06316 181.8
[M+NH4]+ 336.10776 174.3
[M+K]+ 357.03710 179.4
[M-H]- 317.06666 170.2
[M+Na-2H]- 339.04861 173.6
[M]+ 318.07339 171.5
[M]- 318.07449 171.5
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.