CID 46926154

3-(phosphonoacetylamido)-l-alanine

Structural Information

Molecular Formula
C5H11N2O6P
SMILES
C([C@@H](C(=O)O)N)NC(=O)CP(=O)(O)O
InChI
InChI=1S/C5H11N2O6P/c6-3(5(9)10)1-7-4(8)2-14(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)/t3-/m0/s1
InChIKey
APNRRABVQKGHJL-VKHMYHEASA-N
Compound name
(2S)-2-amino-3-[(2-phosphonoacetyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.03548 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.04276 146.8
[M+Na]+ 249.02470 150.9
[M-H]- 225.02820 141.3
[M+NH4]+ 244.06930 161.8
[M+K]+ 264.99864 151.1
[M+H-H2O]+ 209.03274 139.4
[M+HCOO]- 271.03368 170.1
[M+CH3COO]- 285.04933 185.6
[M+Na-2H]- 247.01015 146.2
[M]+ 226.03493 144.6
[M]- 226.03603 144.6
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

No patent data available for this compound.