CID 3474204

N-octanoyl-dl-homoserine lactone

Structural Information

Molecular Formula

C₁₂H₂₁NO₃

SMILES

CCCCCCCC(=O)NC1CCOC1=O

InChI

InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)

InChIKey

JKEJEOJPJVRHMQ-UHFFFAOYSA-N

Compound name

N-(2-oxooxolan-3-yl)octanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 596
References: 394
Patents: 227.15215 Da
Monoisotopic Mass: 2.6
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]+	228.159426	155.5
[M+Na]+	250.141368	159.7
[M-H]-	226.144874	158.6
[M+NH4]+	245.185973	173.6
[M+K]+	266.115308	159.2
[M+H-H2O]+	210.149410	149.3
[M+HCOO]-	272.150351	176.9
[M+CH3COO]-	286.166001	191.7
[M+Na-2H]-	248.126816	157.2
[M]+	227.15160142	156.6
[M]-	227.15269858	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe