CID 446807

4-(hydrogen sulfate)-beta-d-galactopyranose

Structural Information

Molecular Formula
C6H12O9S
SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5+,6-/m1/s1
InChIKey
LOTQRUGOUKUSEY-DGPNFKTASA-N
Compound name
[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

149
Patents

260.0202 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.027476 146.8
[M+Na]+ 283.009418 152.7
[M-H]- 259.012924 144.2
[M+NH4]+ 278.054023 159.0
[M+K]+ 298.983358 151.9
[M+H-H2O]+ 243.017460 142.2
[M+HCOO]- 305.018401 154.8
[M+CH3COO]- 319.034051 179.6
[M+Na-2H]- 280.994866 149.1
[M]+ 260.01965142 147.6
[M]- 260.02074858 147.6
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