CID 137628421

1cooh-2but-a7eo3

Structural Information

Molecular Formula

C₁₄H₂₈O₆

SMILES

CCCCC(CC(=O)O)COCCOCCOCCO

InChI

InChI=1S/C14H28O6/c1-2-3-4-13(11-14(16)17)12-20-10-9-19-8-7-18-6-5-15/h13,15H,2-12H2,1H3,(H,16,17)

InChIKey

JHOXVFIHEZNGJK-UHFFFAOYSA-N

Compound name

3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]heptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 292.1886 Da
Monoisotopic Mass: 0.8
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]+	293.195876	172.1
[M+Na]+	315.177818	174.5
[M-H]-	291.181324	167.9
[M+NH4]+	310.222423	185.8
[M+K]+	331.151758	173.8
[M+H-H2O]+	275.185860	165.5
[M+HCOO]-	337.186801	189.8
[M+CH3COO]-	351.202451	198.7
[M+Na-2H]-	313.163266	171.6
[M]+	292.18805142	179.2
[M]-	292.18914858	179.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.