CID 44297818

1-o-beta-d-glucopyranosylaloeemodin

Structural Information

Molecular Formula
C21H20O10
SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)CO
InChI
InChI=1S/C21H20O10/c22-6-8-4-10-15(18(27)14-9(16(10)25)2-1-3-11(14)24)12(5-8)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2
InChIKey
SJFGNHVZJUSQBX-UHFFFAOYSA-N
Compound name
8-hydroxy-3-(hydroxymethyl)-1-[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

16
Patents

432.10565 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.11293 195.3
[M+Na]+ 455.09487 201.9
[M-H]- 431.09837 197.2
[M+NH4]+ 450.13947 201.7
[M+K]+ 471.06881 200.1
[M+H-H2O]+ 415.10291 187.5
[M+HCOO]- 477.10385 202.2
[M+CH3COO]- 491.11950 223.3
[M+Na-2H]- 453.08032 194.9
[M]+ 432.10510 196.1
[M]- 432.10620 196.1
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