CID 75528842

Compound np-011618

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₅

SMILES

CC(C(=O)NC1=CC=CC=C1C(=O)N)NC(=O)CC(=O)O

InChI

InChI=1S/C13H15N3O5/c1-7(15-10(17)6-11(18)19)13(21)16-9-5-3-2-4-8(9)12(14)20/h2-5,7H,6H2,1H3,(H2,14,20)(H,15,17)(H,16,21)(H,18,19)

InChIKey

GQSKRVQYDWZFKS-UHFFFAOYSA-N

Compound name

3-[[1-(2-carbamoylanilino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 293.10117 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]+	294.108446	165.8
[M+Na]+	316.090388	168.7
[M-H]-	292.093894	167.2
[M+NH4]+	311.134993	178.3
[M+K]+	332.064328	168.2
[M+H-H2O]+	276.098430	158.1
[M+HCOO]-	338.099371	186.7
[M+CH3COO]-	352.115021	207.7
[M+Na-2H]-	314.075836	164.5
[M]+	293.10062142	163.2
[M]-	293.10171858	163.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.