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]+ 229.01079 144.8
[M+Na]+ 250.99273 149.3
[M-H]- 226.99623 137.1
[M+NH4]+ 246.03733 159.0
[M+K]+ 266.96667 149.8
[M+H-H2O]+ 211.00077 138.5
[M+HCOO]- 273.00171 163.2
[M+CH3COO]- 287.01736 177.1
[M+Na-2H]- 248.97818 143.0
[M]+ 228.00296 144.0
[M]- 228.00406 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