CID 3262167

Lauroyl beta-alanine

Structural Information

Molecular Formula

C₁₅H₂₉NO₃

SMILES

CCCCCCCCCCCC(=O)NCCC(=O)O

InChI

InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-10-11-14(17)16-13-12-15(18)19/h2-13H2,1H3,(H,16,17)(H,18,19)

InChIKey

ILKFYYOGOCVZRU-UHFFFAOYSA-N

Compound name

3-(dodecanoylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 742
Patents: 271.21475 Da
Monoisotopic Mass: 4.2
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]+	272.22203	170.2
[M+Na]+	294.20397	176.0
[M+NH4]+	289.24857	174.6
[M+K]+	310.17791	170.7
[M-H]-	270.20747	167.6
[M+Na-2H]-	292.18942	169.6
[M]+	271.21420	169.7
[M]-	271.21530	169.7

Literature stripe

literature stripe

Patent stripe

patents stripe