CID 3080745

2-keto-3-deoxy-6-phosphogluconate

Structural Information

Molecular Formula
C6H11O9P
SMILES
C([C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)C(=O)O
InChI
InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5+/m0/s1
InChIKey
OVPRPPOVAXRCED-WVZVXSGGSA-N
Compound name
(4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

596
Patents

258.01407 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.02135 150.8
[M+Na]+ 281.00329 154.6
[M-H]- 257.00679 142.8
[M+NH4]+ 276.04789 154.7
[M+K]+ 296.97723 155.6
[M+H-H2O]+ 241.01133 144.0
[M+HCOO]- 303.01227 160.9
[M+CH3COO]- 317.02792 182.5
[M+Na-2H]- 278.98874 148.9
[M]+ 258.01352 151.7
[M]- 258.01462 151.7
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