CID 18427123

Myristoyl methyl beta-alanine

Structural Information

Molecular Formula

C₁₈H₃₅NO₃

SMILES

CCCCCCCCCCCCCC(=O)N(C)CCC(=O)O

InChI

InChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)19(2)16-15-18(21)22/h3-16H2,1-2H3,(H,21,22)

InChIKey

DCVMAYAWOPBYKB-UHFFFAOYSA-N

Compound name

3-[methyl(tetradecanoyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 468
Patents: 313.2617 Da
Monoisotopic Mass: 5.5
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]+	314.268976	185.5
[M+Na]+	336.250918	186.7
[M-H]-	312.254424	183.6
[M+NH4]+	331.295523	199.7
[M+K]+	352.224858	185.0
[M+H-H2O]+	296.258960	178.2
[M+HCOO]-	358.259901	204.4
[M+CH3COO]-	372.275551	214.0
[M+Na-2H]-	334.236366	182.6
[M]+	313.26115142	191.4
[M]-	313.26224858	191.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe