CID 177826134

Emodin-6-o-glucoside

Structural Information

Molecular Formula
C20H18O11
SMILES
C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C20H18O11/c21-5-12-16(26)18(28)19(29)20(31-12)30-7-3-9-14(11(24)4-7)17(27)13-8(15(9)25)1-6(22)2-10(13)23/h1-4,12,16,18-24,26,28-29H,5H2/t12-,16-,18+,19-,20-/m1/s1
InChIKey
HCOXVOJKKBYVBE-BNCZOOBYSA-N
Compound name
1,3,8-trihydroxy-6-[(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
1
Annotation Hits

0
References

0
Patents

434.0849 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.09218 194.2
[M+Na]+ 457.07412 201.1
[M-H]- 433.07762 195.2
[M+NH4]+ 452.11872 199.9
[M+K]+ 473.04806 200.0
[M+H-H2O]+ 417.08216 186.6
[M+HCOO]- 479.08310 199.8
[M+CH3COO]- 493.09875 223.3
[M+Na-2H]- 455.05957 193.5
[M]+ 434.08435 194.9
[M]- 434.08545 194.9
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.