CID 1712391

N-decanoylglycine

Structural Information

Molecular Formula

C₁₂H₂₃NO₃

SMILES

CCCCCCCCCC(=O)NCC(=O)O

InChI

InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-8-9-11(14)13-10-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)

InChIKey

WRRYZYASRAUROW-UHFFFAOYSA-N

Compound name

2-(decanoylamino)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 343
Patents: 229.1678 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]+	230.175076	158.1
[M+Na]+	252.157018	161.6
[M-H]-	228.160524	155.9
[M+NH4]+	247.201623	175.0
[M+K]+	268.130958	160.0
[M+H-H2O]+	212.165060	152.0
[M+HCOO]-	274.166001	178.5
[M+CH3COO]-	288.181651	192.7
[M+Na-2H]-	250.142466	159.1
[M]+	229.16725142	160.4
[M]-	229.16834858	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe