CID 23135886

Methyl 3-dodecanamidopropanoate

Structural Information

Molecular Formula

C₁₆H₃₁NO₃

SMILES

CCCCCCCCCCCC(=O)NCCC(=O)OC

InChI

InChI=1S/C16H31NO3/c1-3-4-5-6-7-8-9-10-11-12-15(18)17-14-13-16(19)20-2/h3-14H2,1-2H3,(H,17,18)

InChIKey

DIPNQRYMIPDROO-UHFFFAOYSA-N

Compound name

methyl 3-(dodecanoylamino)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 285.2304 Da
Monoisotopic Mass: 4.5
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]+	286.23768	176.0
[M+Na]+	308.21962	178.4
[M-H]-	284.22312	174.5
[M+NH4]+	303.26422	191.5
[M+K]+	324.19356	176.7
[M+H-H2O]+	268.22766	169.0
[M+HCOO]-	330.22860	196.7
[M+CH3COO]-	344.24425	206.6
[M+Na-2H]-	306.20507	175.5
[M]+	285.22985	181.7
[M]-	285.23095	181.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe