CID 247725

109591-76-6

Structural Information

Molecular Formula

C₁₈H₃₄O₄

SMILES

CCCCCCCCCCCCCCOC(=O)CCC(=O)O

InChI

InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18(21)15-14-17(19)20/h2-16H2,1H3,(H,19,20)

InChIKey

LSWKXNPXIJXDHU-UHFFFAOYSA-N

Compound name

4-oxo-4-tetradecoxybutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1851
Patents: 314.2457 Da
Monoisotopic Mass: 6.1
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]+	315.25298	184.0
[M+Na]+	337.23492	185.8
[M-H]-	313.23842	180.7
[M+NH4]+	332.27952	197.8
[M+K]+	353.20886	183.2
[M+H-H2O]+	297.24296	177.1
[M+HCOO]-	359.24390	201.7
[M+CH3COO]-	373.25955	207.6
[M+Na-2H]-	335.22037	181.7
[M]+	314.24515	190.9
[M]-	314.24625	190.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe