CID 131752578

1,3,5,8-tetrahydroxy-6-methoxy-2-methylanthraquinone 8-o-b-d-glucoside

Structural Information

Molecular Formula
C22H22O12
SMILES
CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OC)O)O
InChI
InChI=1S/C22H22O12/c1-6-8(24)3-7-12(15(6)25)19(29)13-9(4-10(32-2)17(27)14(13)16(7)26)33-22-21(31)20(30)18(28)11(5-23)34-22/h3-4,11,18,20-25,27-28,30-31H,5H2,1-2H3
InChIKey
VAYMARBXYQUXAO-UHFFFAOYSA-N
Compound name
1,3,5-trihydroxy-6-methoxy-2-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.1111 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.11838 207.7
[M+Na]+ 501.10032 217.3
[M+NH4]+ 496.14492 209.1
[M+K]+ 517.07426 216.8
[M-H]- 477.10382 207.5
[M+Na-2H]- 499.08577 203.7
[M]+ 478.11055 208.4
[M]- 478.11165 208.4
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

No patent data available for this compound.