CID 73913

12640-54-9

Structural Information

Molecular Formula

C₆H₁₁NO₄

SMILES

COC(=O)CCC(C(=O)O)N

InChI

InChI=1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)

InChIKey

ZGEYCCHDTIDZAE-UHFFFAOYSA-N

Compound name

2-amino-5-methoxy-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 31
References: 2532
Patents: 161.0688 Da
Monoisotopic Mass: -3.4
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]+	162.07608	133.8
[M+Na]+	184.05802	139.6
[M-H]-	160.06152	132.3
[M+NH4]+	179.10262	153.0
[M+K]+	200.03196	140.2
[M+H-H2O]+	144.06606	128.7
[M+HCOO]-	206.06700	154.9
[M+CH3COO]-	220.08265	177.0
[M+Na-2H]-	182.04347	135.7
[M]+	161.06825	133.6
[M]-	161.06935	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe