CID 5320961

Rhein 8-glucoside

Structural Information

Molecular Formula
C21H18O11
SMILES
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)C(=O)O
InChI
InChI=1S/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30)/t12-,16-,18+,19-,21-/m1/s1
InChIKey
WYKUTTFFZMQCGO-HTRBZNBPSA-N
Compound name
4-hydroxy-9,10-dioxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

79
Patents

446.0849 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.09218 197.5
[M+Na]+ 469.07412 207.1
[M+NH4]+ 464.11872 199.7
[M+K]+ 485.04806 206.3
[M-H]- 445.07762 197.7
[M+Na-2H]- 467.05957 195.1
[M]+ 446.08435 198.3
[M]- 446.08545 198.3
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

patents stripe