CID 3080568

Asterric acid

Structural Information

Molecular Formula
C17H16O8
SMILES
CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2OC)O)C(=O)OC)C(=O)O)O
InChI
InChI=1S/C17H16O8/c1-8-4-11(19)14(16(20)21)12(5-8)25-15-10(17(22)24-3)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21)
InChIKey
XOKVHFNTYHPEHN-UHFFFAOYSA-N
Compound name
2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

27
References

36
Patents

348.0845 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.09178 177.0
[M+Na]+ 371.07372 188.3
[M+NH4]+ 366.11832 180.5
[M+K]+ 387.04766 185.9
[M-H]- 347.07722 176.8
[M+Na-2H]- 369.05917 180.2
[M]+ 348.08395 178.2
[M]- 348.08505 178.2
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