CID 22297291

Glucoemodin

Structural Information

Molecular Formula
C21H20O10
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O
InChI
InChI=1S/C21H20O10/c1-7-2-9-14(11(23)3-7)18(27)15-10(16(9)25)4-8(5-12(15)24)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
UBVJENDWBOVRBS-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-3-methyl-6-[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

42
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 196.3
[M+Na]+ 455.09487 203.7
[M-H]- 431.09837 198.5
[M+NH4]+ 450.13947 203.0
[M+K]+ 471.06881 202.1
[M+H-H2O]+ 415.10291 188.7
[M+HCOO]- 477.10385 203.0
[M+CH3COO]- 491.11950 225.0
[M+Na-2H]- 453.08032 195.2
[M]+ 432.10510 197.5
[M]- 432.10620 197.5
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