CID 78092546

Ns00095533

Structural Information

Molecular Formula

C₂₂H₄₀O₇

SMILES

CCCCCCCC(=O)OCC(C1C(C(CO1)O)OC(=O)CCCCCCC)O

InChI

InChI=1S/C22H40O7/c1-3-5-7-9-11-13-19(25)27-15-17(23)21-22(18(24)16-28-21)29-20(26)14-12-10-8-6-4-2/h17-18,21-24H,3-16H2,1-2H3

InChIKey

OXQOXWFIRBGQFI-UHFFFAOYSA-N

Compound name

[2-hydroxy-2-(4-hydroxy-3-octanoyloxyoxolan-2-yl)ethyl] octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 416.2774 Da
Monoisotopic Mass: 4.5
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]+	417.284676	207.6
[M+Na]+	439.266618	207.5
[M-H]-	415.270124	206.6
[M+NH4]+	434.311223	216.8
[M+K]+	455.240558	206.5
[M+H-H2O]+	399.274660	200.6
[M+HCOO]-	461.275601	220.5
[M+CH3COO]-	475.291251	222.3
[M+Na-2H]-	437.252066	200.6
[M]+	416.27685142	214.3
[M]-	416.27794858	214.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.