CID 95427

105-02-2

Structural Information

Molecular Formula

C₁₆H₂₆O₆

SMILES

C1CC(OC1)COC(=O)CCCCC(=O)OCC2CCCO2

InChI

InChI=1S/C16H26O6/c17-15(21-11-13-5-3-9-19-13)7-1-2-8-16(18)22-12-14-6-4-10-20-14/h13-14H,1-12H2

InChIKey

DMNQTEVDCGAATA-UHFFFAOYSA-N

Compound name

bis(oxolan-2-ylmethyl) hexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 48
Patents: 314.17294 Da
Monoisotopic Mass: 1.4
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]+	315.18022	177.2
[M+Na]+	337.16216	178.2
[M-H]-	313.16566	183.0
[M+NH4]+	332.20676	191.4
[M+K]+	353.13610	179.9
[M+H-H2O]+	297.17020	171.1
[M+HCOO]-	359.17114	194.2
[M+CH3COO]-	373.18679	200.9
[M+Na-2H]-	335.14761	175.2
[M]+	314.17239	179.7
[M]-	314.17349	179.7

Literature stripe

literature stripe

Patent stripe

patents stripe