CID 4123485

2-dimethylamino-hexadecanoic acid

Structural Information

Molecular Formula

C₁₈H₃₇NO₂

SMILES

CCCCCCCCCCCCCCC(C(=O)O)N(C)C

InChI

InChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(2)3/h17H,4-16H2,1-3H3,(H,20,21)

InChIKey

DHYWSAPLZYWZSZ-UHFFFAOYSA-N

Compound name

2-(dimethylamino)hexadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 494
Patents: 299.28244 Da
Monoisotopic Mass: 4.8
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]+	300.289716	184.3
[M+Na]+	322.271658	185.2
[M-H]-	298.275164	182.4
[M+NH4]+	317.316263	199.1
[M+K]+	338.245598	183.5
[M+H-H2O]+	282.279700	177.1
[M+HCOO]-	344.280641	202.8
[M+CH3COO]-	358.296291	213.6
[M+Na-2H]-	320.257106	181.3
[M]+	299.28189142	189.5
[M]-	299.28298858	189.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe