CID 101712127

1-o-(3,4-dihydroxybenzoyl)-beta-d-glucopyranose

Structural Information

Molecular Formula
C13H16O9
SMILES
C1=CC(=C(C=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI
InChI=1S/C13H16O9/c14-4-8-9(17)10(18)11(19)13(21-8)22-12(20)5-1-2-6(15)7(16)3-5/h1-3,8-11,13-19H,4H2/t8-,9-,10+,11-,13+/m1/s1
InChIKey
MOBYACALHPXMHU-HMUNZLOLSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4-dihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.07944 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08672 167.8
[M+Na]+ 339.06866 175.6
[M+NH4]+ 334.11326 170.4
[M+K]+ 355.04260 175.8
[M-H]- 315.07216 166.8
[M+Na-2H]- 337.05411 167.0
[M]+ 316.07889 167.9
[M]- 316.07999 167.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.