CID 3042554

9,10-anthracenedione, 1-(alpha-d-glucopyranosyloxy)-8-hydroxy-

Structural Information

Molecular Formula
C20H18O9
SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C20H18O9/c21-7-12-16(24)18(26)19(27)20(29-12)28-11-6-2-4-9-14(11)17(25)13-8(15(9)23)3-1-5-10(13)22/h1-6,12,16,18-22,24,26-27H,7H2/t12-,16-,18+,19-,20+/m1/s1
InChIKey
BPQAUXWAEPYEJM-PQSJUMPYSA-N
Compound name
1-hydroxy-8-[(2R,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

80
Patents

402.0951 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.10238 189.6
[M+Na]+ 425.08432 201.0
[M+NH4]+ 420.12892 193.9
[M+K]+ 441.05826 198.0
[M-H]- 401.08782 191.6
[M+Na-2H]- 423.06977 189.4
[M]+ 402.09455 191.4
[M]- 402.09565 191.4
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