CID 175768993

Schembl29800528

Structural Information

Molecular Formula
C16H14O8
SMILES
COC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)OC)O
InChI
InChI=1S/C16H14O8/c1-21-14-6(17)4-8-10(13(14)20)12(19)11-9(24-8)5-7(18)15(22-2)16(11)23-3/h4-5,17-18,20H,1-3H3
InChIKey
AFVORYHXKFGQLF-UHFFFAOYSA-N
Compound name
1,3,6-trihydroxy-2,7,8-trimethoxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

334.06888 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07616 169.2
[M+Na]+ 357.05810 181.9
[M-H]- 333.06160 173.8
[M+NH4]+ 352.10270 182.8
[M+K]+ 373.03204 181.0
[M+H-H2O]+ 317.06614 162.1
[M+HCOO]- 379.06708 188.0
[M+CH3COO]- 393.08273 207.8
[M+Na-2H]- 355.04355 175.3
[M]+ 334.06833 179.7
[M]- 334.06943 179.7
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