CID 99613

Lecanoric acid

Structural Information

Molecular Formula
C16H14O7
SMILES
CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O
InChI
InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)
InChIKey
HEMSJKZDHNSSEW-UHFFFAOYSA-N
Compound name
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

43
References

152
Patents

318.07394 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08122 167.4
[M+Na]+ 341.06316 175.8
[M-H]- 317.06666 170.2
[M+NH4]+ 336.10776 179.4
[M+K]+ 357.03710 173.2
[M+H-H2O]+ 301.07120 160.7
[M+HCOO]- 363.07214 184.6
[M+CH3COO]- 377.08779 201.1
[M+Na-2H]- 339.04861 166.3
[M]+ 318.07339 169.6
[M]- 318.07449 169.6
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