CID 205694

Palmitic acid, 4-hydroxybutyl ester

Structural Information

Molecular Formula

C₂₀H₄₀O₃

SMILES

CCCCCCCCCCCCCCCC(=O)OCCCCO

InChI

InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)23-19-16-15-18-21/h21H,2-19H2,1H3

InChIKey

XWFLUBQOIDFKOM-UHFFFAOYSA-N

Compound name

4-hydroxybutyl hexadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 128
Patents: 328.29776 Da
Monoisotopic Mass: 7.5
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]+	329.305036	191.2
[M+Na]+	351.286978	192.2
[M-H]-	327.290484	187.5
[M+NH4]+	346.331583	204.7
[M+K]+	367.260918	188.7
[M+H-H2O]+	311.295020	184.0
[M+HCOO]-	373.295961	208.8
[M+CH3COO]-	387.311611	211.6
[M+Na-2H]-	349.272426	189.1
[M]+	328.29721142	198.8
[M]-	328.29830858	198.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe