CID 160647

2627-73-8

Structural Information

Molecular Formula
C7H13O10P
SMILES
C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C(=O)C(=O)O
InChI
InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1
InChIKey
PJWIPEXIFFQAQZ-PUFIMZNGSA-N
Compound name
(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonooxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

29
References

2071
Patents

288.02463 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.03191 157.2
[M+Na]+ 311.01385 159.6
[M-H]- 287.01735 163.6
[M+NH4]+ 306.05845 161.3
[M+K]+ 326.98779 161.1
[M+H-H2O]+ 271.02189 150.2
[M+HCOO]- 333.02283 163.1
[M+CH3COO]- 347.03848 187.0
[M+Na-2H]- 308.99930 153.4
[M]+ 288.02408 157.4
[M]- 288.02518 157.4
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