CID 73157752

1,8-dihydroxy-3-hydroxymethylanthraquinone 1,8-di-o-b-d-glucoside

Structural Information

Molecular Formula
C27H30O15
SMILES
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4OC5C(C(C(C(O5)CO)O)O)O)CO
InChI
InChI=1S/C27H30O15/c28-6-9-4-11-17(13(5-9)40-27-25(38)23(36)20(33)15(8-30)42-27)21(34)16-10(18(11)31)2-1-3-12(16)39-26-24(37)22(35)19(32)14(7-29)41-26/h1-5,14-15,19-20,22-30,32-33,35-38H,6-8H2
InChIKey
QMABOQTWWJKODW-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)-1,8-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

594.15845 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.16573 231.7
[M+Na]+ 617.14767 232.4
[M+NH4]+ 612.19227 231.6
[M+K]+ 633.12161 237.6
[M-H]- 593.15117 225.1
[M+Na-2H]- 615.13312 249.8
[M]+ 594.15790 229.6
[M]- 594.15900 229.6
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