CID 5479781

1,2,3,6,8-pentahydroxyxanthen-9-one

Structural Information

Molecular Formula
C13H8O7
SMILES
C1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3O)O)O)O
InChI
InChI=1S/C13H8O7/c14-4-1-5(15)9-7(2-4)20-8-3-6(16)11(17)13(19)10(8)12(9)18/h1-3,14-17,19H
InChIKey
CPYMCPUQYWENOG-UHFFFAOYSA-N
Compound name
1,2,3,6,8-pentahydroxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.027 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.03428 153.4
[M+Na]+ 299.01622 166.3
[M-H]- 275.01972 155.6
[M+NH4]+ 294.06082 167.9
[M+K]+ 314.99016 163.3
[M+H-H2O]+ 259.02426 147.7
[M+HCOO]- 321.02520 170.3
[M+CH3COO]- 335.04085 191.1
[M+Na-2H]- 297.00167 160.7
[M]+ 276.02645 157.8
[M]- 276.02755 157.8
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.