CID 134692098

3-oxoisoapionate 4-phosphate

Structural Information

Molecular Formula
C5H9O9P
SMILES
C(C(=O)C(CO)(C(=O)O)O)OP(=O)(O)O
InChI
InChI=1S/C5H9O9P/c6-2-5(10,4(8)9)3(7)1-14-15(11,12)13/h6,10H,1-2H2,(H,8,9)(H2,11,12,13)
InChIKey
TXTFWFIPNSYGGP-UHFFFAOYSA-N
Compound name
2-hydroxy-2-(hydroxymethyl)-3-oxo-4-phosphonooxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

243.99841 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.00569 146.5
[M+Na]+ 266.98763 151.5
[M-H]- 242.99113 138.8
[M+NH4]+ 262.03223 160.1
[M+K]+ 282.96157 152.0
[M+H-H2O]+ 226.99567 140.4
[M+HCOO]- 288.99661 165.5
[M+CH3COO]- 303.01226 178.0
[M+Na-2H]- 264.97308 149.0
[M]+ 243.99786 147.8
[M]- 243.99896 147.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.