CID 87552

Ns00051875

Structural Information

Molecular Formula

C₂₂H₄₁NO₃

SMILES

CCCCCCCCC=CCCCCCCCC(=O)N(C)CCC(=O)O

InChI

InChI=1S/C22H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)23(2)20-19-22(25)26/h10-11H,3-9,12-20H2,1-2H3,(H,25,26)

InChIKey

ZRNBEAAEJJLWTJ-UHFFFAOYSA-N

Compound name

3-[methyl(octadec-9-enoyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 367.30865 Da
Monoisotopic Mass: 6.7
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]+	368.315926	201.9
[M+Na]+	390.297868	201.8
[M-H]-	366.301374	199.3
[M+NH4]+	385.342473	211.9
[M+K]+	406.271808	198.5
[M+H-H2O]+	350.305910	194.0
[M+HCOO]-	412.306851	219.7
[M+CH3COO]-	426.322501	224.3
[M+Na-2H]-	388.283316	197.0
[M]+	367.30810142	208.5
[M]-	367.30919858	208.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe