CID 13084799

Emodin 1-glucoside

Structural Information

Molecular Formula
C21H20O10
SMILES
CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)O
InChI
InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3
InChIKey
ZXXFEBMBNPRRSI-UHFFFAOYSA-N
Compound name
1,3-dihydroxy-6-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

174
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

No literature data available for this compound.

Patent stripe

patents stripe