CID 445316

4-deoxyglucarate

Structural Information

Molecular Formula
C6H10O7
SMILES
C([C@@H]([C@H](C(=O)O)O)O)[C@@H](C(=O)O)O
InChI
InChI=1S/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/t2-,3-,4+/m0/s1
InChIKey
WZLURCXZSPTANB-YVZJFKFKSA-N
Compound name
(2R,3S,5S)-2,3,5-trihydroxyhexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

194.04265 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04993 139.5
[M+Na]+ 217.03187 143.3
[M+NH4]+ 212.07647 141.7
[M+K]+ 233.00581 145.6
[M-H]- 193.03537 132.0
[M+Na-2H]- 215.01732 136.2
[M]+ 194.04210 136.9
[M]- 194.04320 136.9
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