CID 449242

4-nitro-benzylphosphonobutanoyl-glycine

Structural Information

Molecular Formula
C13H17N2O8P
SMILES
C1=CC(=CC=C1COP(=O)(CCCC(=O)NCC(=O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H17N2O8P/c16-12(14-8-13(17)18)2-1-7-24(21,22)23-9-10-3-5-11(6-4-10)15(19)20/h3-6H,1-2,7-9H2,(H,14,16)(H,17,18)(H,21,22)
InChIKey
LNMNPGKCSJFAGN-UHFFFAOYSA-N
Compound name
2-[4-[hydroxy-[(4-nitrophenyl)methoxy]phosphoryl]butanoylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.07227 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.07955 174.6
[M+Na]+ 383.06149 177.0
[M-H]- 359.06499 183.0
[M+NH4]+ 378.10609 184.0
[M+K]+ 399.03543 172.2
[M+H-H2O]+ 343.06953 169.8
[M+HCOO]- 405.07047 195.7
[M+CH3COO]- 419.08612 203.1
[M+Na-2H]- 381.04694 178.4
[M]+ 360.07172 175.9
[M]- 360.07282 175.9
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.