CID 90657363

3-phosphonomethylmalate

Structural Information

Molecular Formula
C5H9O8P
SMILES
C(C(C(C(=O)O)O)C(=O)O)P(=O)(O)O
InChI
InChI=1S/C5H9O8P/c6-3(5(9)10)2(4(7)8)1-14(11,12)13/h2-3,6H,1H2,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKey
GYZWJVABCVOQAV-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(phosphonomethyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

228.00351 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.010786 144.8
[M+Na]+ 250.992728 149.3
[M-H]- 226.996234 137.1
[M+NH4]+ 246.037333 159.0
[M+K]+ 266.966668 149.8
[M+H-H2O]+ 211.000770 138.5
[M+HCOO]- 273.001711 163.2
[M+CH3COO]- 287.017361 177.1
[M+Na-2H]- 248.978176 143.0
[M]+ 228.00296142 144.0
[M]- 228.00405858 144.0
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

patents stripe