CID 49859589

1-o-(2-hydroxybenzoyl)-beta-d-glucopyranose

Structural Information

Molecular Formula
C13H16O8
SMILES
C1=CC=C(C(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1
InChIKey
XNHKMZHWRNMFCU-HMUNZLOLSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

4
Patents

300.0845 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.091776 163.5
[M+Na]+ 323.073718 168.9
[M-H]- 299.077224 164.5
[M+NH4]+ 318.118323 173.8
[M+K]+ 339.047658 167.9
[M+H-H2O]+ 283.081760 156.9
[M+HCOO]- 345.082701 176.0
[M+CH3COO]- 359.098351 192.3
[M+Na-2H]- 321.059166 163.6
[M]+ 300.08395142 161.8
[M]- 300.08504858 161.8
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