CID 439290

(2r,3s)-2,3-dihydroxy-5-oxohexanedioic acid

Structural Information

Molecular Formula
C6H8O7
SMILES
C([C@@H]([C@H](C(=O)O)O)O)C(=O)C(=O)O
InChI
InChI=1S/C6H8O7/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-,4+/m0/s1
InChIKey
QUURPCHWPQNNGL-ZAFYKAAXSA-N
Compound name
(2R,3S)-2,3-dihydroxy-5-oxohexanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

74
Patents

192.02701 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.03429 136.1
[M+Na]+ 215.01623 140.9
[M-H]- 191.01973 130.9
[M+NH4]+ 210.06083 151.9
[M+K]+ 230.99017 141.4
[M+H-H2O]+ 175.02427 131.6
[M+HCOO]- 237.02521 151.1
[M+CH3COO]- 251.04086 173.9
[M+Na-2H]- 213.00168 135.0
[M]+ 192.02646 134.6
[M]- 192.02756 134.6
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