CID 292774

518-41-2

Structural Information

Molecular Formula
C20H12O7
SMILES
C1=CC=C(C(=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4O)O)O)C(=O)O
InChI
InChI=1S/C20H12O7/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(22)17(24)19(12)27-18(11)16(13)23/h1-8,21,23-24H,(H,25,26)
InChIKey
QCGYJIWVJKJCCH-UHFFFAOYSA-N
Compound name
2-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

364.0583 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.06558 179.6
[M+Na]+ 387.04752 189.8
[M-H]- 363.05102 185.3
[M+NH4]+ 382.09212 190.1
[M+K]+ 403.02146 186.4
[M+H-H2O]+ 347.05556 171.5
[M+HCOO]- 409.05650 194.5
[M+CH3COO]- 423.07215 190.0
[M+Na-2H]- 385.03297 184.0
[M]+ 364.05775 182.6
[M]- 364.05885 182.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe