CID 71957

Alafosfalin

Structural Information

Molecular Formula
C5H13N2O4P
SMILES
C[C@@H](C(=O)N[C@@H](C)P(=O)(O)O)N
InChI
InChI=1S/C5H13N2O4P/c1-3(6)5(8)7-4(2)12(9,10)11/h3-4H,6H2,1-2H3,(H,7,8)(H2,9,10,11)/t3-,4+/m0/s1
InChIKey
BHAYDBSYOBONRV-IUYQGCFVSA-N
Compound name
[(1R)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

427
Patents

196.0613 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.06858 144.2
[M+Na]+ 219.05052 148.8
[M-H]- 195.05402 140.2
[M+NH4]+ 214.09512 161.5
[M+K]+ 235.02446 149.2
[M+H-H2O]+ 179.05856 137.1
[M+HCOO]- 241.05950 168.5
[M+CH3COO]- 255.07515 184.1
[M+Na-2H]- 217.03597 143.5
[M]+ 196.06075 141.8
[M]- 196.06185 141.8
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