CID 6433083

Hexaminolevulinate

Structural Information

Molecular Formula

C₁₁H₂₁NO₃

SMILES

CCCCCCOC(=O)CCC(=O)CN

InChI

InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3

InChIKey

RYQOILLJDKPETL-UHFFFAOYSA-N

Compound name

hexyl 5-amino-4-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 226
References: 2162
Patents: 215.15215 Da
Monoisotopic Mass: 1.1
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]+	216.15943	153.4
[M+Na]+	238.14137	157.8
[M-H]-	214.14487	152.3
[M+NH4]+	233.18597	171.4
[M+K]+	254.11531	157.0
[M+H-H2O]+	198.14941	147.3
[M+HCOO]-	260.15035	175.1
[M+CH3COO]-	274.16600	191.6
[M+Na-2H]-	236.12682	154.4
[M]+	215.15160	156.3
[M]-	215.15270	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe