CID 439943

Alanopine

Structural Information

Molecular Formula

C₆H₁₁NO₄

SMILES

CC(C(=O)O)NC(C)C(=O)O

InChI

InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)

InChIKey

FIOHTMQGSFVHEZ-UHFFFAOYSA-N

Compound name

2-(1-carboxyethylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 16
References: 2330
Patents: 161.0688 Da
Monoisotopic Mass: -2.5
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]+	162.076076	134.0
[M+Na]+	184.058018	139.0
[M-H]-	160.061524	131.6
[M+NH4]+	179.102623	152.6
[M+K]+	200.031958	139.6
[M+H-H2O]+	144.066060	129.2
[M+HCOO]-	206.067001	153.1
[M+CH3COO]-	220.082651	176.8
[M+Na-2H]-	182.043466	135.1
[M]+	161.06825142	132.3
[M]-	161.06934858	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe