CID 99649

Emodin-8-glucoside

Structural Information

Molecular Formula
C21H20O10
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1
InChIKey
HSWIRQIYASIOBE-JNHRPPPUSA-N
Compound name
1,6-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

235
Patents

432.10565 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.11293 197.4
[M+Na]+ 455.09487 208.2
[M+NH4]+ 450.13947 200.6
[M+K]+ 471.06881 206.2
[M-H]- 431.09837 198.6
[M+Na-2H]- 453.08032 195.5
[M]+ 432.10510 198.8
[M]- 432.10620 198.8
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