CID 449244

Para-nitrophenylphosphonobutanoyl-glycine

Structural Information

Molecular Formula

C₁₂H₁₅N₂O₈P

SMILES

C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(CCCC(=O)NCC(=O)O)O

InChI

InChI=1S/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)

InChIKey

WLNKGRQBMNPVSJ-UHFFFAOYSA-N

Compound name

2-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 346.0566 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	347.063876	169.8
[M+Na]+	369.045818	172.6
[M-H]-	345.049324	169.4
[M+NH4]+	364.090423	180.2
[M+K]+	385.019758	168.0
[M+H-H2O]+	329.053860	165.2
[M+HCOO]-	391.054801	192.3
[M+CH3COO]-	405.070451	200.1
[M+Na-2H]-	367.031266	174.1
[M]+	346.05605142	170.8
[M]-	346.05714858	170.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.