CID 7027

Gluconolactone

Structural Information

Molecular Formula
C6H10O6
SMILES
C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
InChI
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
InChIKey
PHOQVHQSTUBQQK-SQOUGZDYSA-N
Compound name
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

434
References

48996
Patents

178.04774 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.05502 133.5
[M+Na]+ 201.03696 142.1
[M+NH4]+ 196.08156 138.7
[M+K]+ 217.01090 140.8
[M-H]- 177.04046 132.5
[M+Na-2H]- 199.02241 133.7
[M]+ 178.04719 133.9
[M]- 178.04829 133.9
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

patents stripe