CID 5479779

1,6,7-trihydroxy-3,5-dimethoxyxanthen-9-one, 7-o-glucoside

Structural Information

Molecular Formula
C21H22O12
SMILES
COC1=CC(=C2C(=C1)OC3=C(C(=C(C=C3C2=O)OC4C(C(C(C(O4)CO)O)O)O)O)OC)O
InChI
InChI=1S/C21H22O12/c1-29-7-3-9(23)13-10(4-7)31-19-8(14(13)24)5-11(16(26)20(19)30-2)32-21-18(28)17(27)15(25)12(6-22)33-21/h3-5,12,15,17-18,21-23,25-28H,6H2,1-2H3
InChIKey
WWPGTYPBPDTLSO-UHFFFAOYSA-N
Compound name
1,6-dihydroxy-3,5-dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.1111 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.11838 203.3
[M+Na]+ 489.10032 211.4
[M-H]- 465.10382 207.0
[M+NH4]+ 484.14492 207.2
[M+K]+ 505.07426 213.1
[M+H-H2O]+ 449.10836 194.1
[M+HCOO]- 511.10930 211.9
[M+CH3COO]- 525.12495 230.7
[M+Na-2H]- 487.08577 204.7
[M]+ 466.11055 211.3
[M]- 466.11165 211.3
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.