CID 439996

D-glucurono-6,2-lactone

Structural Information

Molecular Formula
C6H8O6
SMILES
C(=O)[C@@H]1[C@H]([C@@H]([C@@H](C(=O)O1)O)O)O
InChI
InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3-,4+,5+/m1/s1
InChIKey
JBQGSJDKHSBLDG-MBMOQRBOSA-N
Compound name
(2S,3S,4S,5S)-3,4,5-trihydroxy-6-oxooxane-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

176.03209 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.039366 130.4
[M+Na]+ 199.021308 138.6
[M-H]- 175.024814 131.2
[M+NH4]+ 194.065913 147.6
[M+K]+ 214.995248 138.3
[M+H-H2O]+ 159.029350 126.0
[M+HCOO]- 221.030291 147.7
[M+CH3COO]- 235.045941 171.9
[M+Na-2H]- 197.006756 134.4
[M]+ 176.03154142 129.0
[M]- 176.03263858 129.0
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