CID 49859721

2,5-dihydroxybenzoic acid 2-o-beta-d-glucoside

Structural Information

Molecular Formula
C13H16O9
SMILES
C1=CC(=C(C=C1O)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(15)3-6(7)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1
InChIKey
GEZJVEGHJRPQEX-BZNQNGANSA-N
Compound name
5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

19
Patents

316.07944 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08672 167.6
[M+Na]+ 339.06866 175.4
[M+NH4]+ 334.11326 170.2
[M+K]+ 355.04260 175.6
[M-H]- 315.07216 166.6
[M+Na-2H]- 337.05411 166.8
[M]+ 316.07889 167.7
[M]- 316.07999 167.7
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

patents stripe