CID 440077

(s)-3-keto-5-aminohexanoate

Structural Information

Molecular Formula

C₆H₁₁NO₃

SMILES

C[C@@H](CC(=O)CC(=O)O)N

InChI

InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1

InChIKey

FAASBXNEOGMQHS-BYPYZUCNSA-N

Compound name

(5S)-5-amino-3-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 53
Patents: 145.0739 Da
Monoisotopic Mass: -3.2
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]+	146.081176	131.2
[M+Na]+	168.063118	136.9
[M-H]-	144.066624	129.6
[M+NH4]+	163.107723	151.0
[M+K]+	184.037058	137.0
[M+H-H2O]+	128.071160	126.3
[M+HCOO]-	190.072101	151.9
[M+CH3COO]-	204.087751	175.5
[M+Na-2H]-	166.048566	133.0
[M]+	145.07335142	129.6
[M]-	145.07444858	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe