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]+ 479.118376 206.3
[M+Na]+ 501.100318 213.2
[M-H]- 477.103824 207.5
[M+NH4]+ 496.144923 210.4
[M+K]+ 517.074258 213.4
[M+H-H2O]+ 461.108360 198.4
[M+HCOO]- 523.109301 211.0
[M+CH3COO]- 537.124951 235.0
[M+Na-2H]- 499.085766 203.6
[M]+ 478.11055142 209.9
[M]- 478.11164858 209.9
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.