CID 104260

N6-(1-oxooctadecyl)-l-lysine

Structural Information

Molecular Formula

C₂₄H₄₈N₂O₃

SMILES

CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)N

InChI

InChI=1S/C24H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-21-18-17-19-22(25)24(28)29/h22H,2-21,25H2,1H3,(H,26,27)(H,28,29)/t22-/m0/s1

InChIKey

PQOQDGZTLPYXJD-QFIPXVFZSA-N

Compound name

(2S)-2-amino-6-(octadecanoylamino)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 53
Patents: 412.3665 Da
Monoisotopic Mass: 5.4
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]+	413.373776	214.8
[M+Na]+	435.355718	212.1
[M-H]-	411.359224	209.7
[M+NH4]+	430.400323	220.5
[M+K]+	451.329658	207.9
[M+H-H2O]+	395.363760	206.1
[M+HCOO]-	457.364701	224.0
[M+CH3COO]-	471.380351	233.7
[M+Na-2H]-	433.341166	207.7
[M]+	412.36595142	219.0
[M]-	412.36704858	219.0

Literature stripe

literature stripe

Patent stripe

patents stripe