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 166.3
[M+Na]+ 339.06866 171.8
[M-H]- 315.07216 166.2
[M+NH4]+ 334.11326 175.3
[M+K]+ 355.04260 170.9
[M+H-H2O]+ 299.07670 159.8
[M+HCOO]- 361.07764 177.3
[M+CH3COO]- 375.09329 194.5
[M+Na-2H]- 337.05411 165.4
[M]+ 316.07889 164.7
[M]- 316.07999 164.7
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.