CID 188315

2-deoxy-d-gluconate

Structural Information

Molecular Formula
C6H12O6
SMILES
C([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O
InChI
InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6+/m1/s1
InChIKey
PALQXFMLVVWXFD-KODRXGBYSA-N
Compound name
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

260
Patents

180.06339 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.07067 137.8
[M+Na]+ 203.05261 142.4
[M+NH4]+ 198.09721 141.0
[M+K]+ 219.02655 143.4
[M-H]- 179.05611 131.4
[M+Na-2H]- 201.03806 135.4
[M]+ 180.06284 135.7
[M]- 180.06394 135.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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