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

64
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

patents stripe