CID 440352

(4s,5s)-4,5-dihydroxy-2,6-dioxohexanoic acid

Structural Information

Molecular Formula
C6H8O6
SMILES
C([C@@H]([C@@H](C=O)O)O)C(=O)C(=O)O
InChI
InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5+/m0/s1
InChIKey
IMUGYKFHMJLTOU-WVZVXSGGSA-N
Compound name
(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

83
Patents

176.03209 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.03937 133.4
[M+Na]+ 199.02131 139.0
[M-H]- 175.02481 129.6
[M+NH4]+ 194.06591 150.8
[M+K]+ 214.99525 139.2
[M+H-H2O]+ 159.02935 128.9
[M+HCOO]- 221.03029 150.7
[M+CH3COO]- 235.04594 172.8
[M+Na-2H]- 197.00676 134.0
[M]+ 176.03154 133.0
[M]- 176.03264 133.0
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