CID 14839733

Propanediol dipelargonate

Structural Information

Molecular Formula

C₂₁H₄₀O₄

SMILES

CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCC

InChI

InChI=1S/C21H40O4/c1-3-5-7-9-11-13-16-20(22)24-18-15-19-25-21(23)17-14-12-10-8-6-4-2/h3-19H2,1-2H3

InChIKey

DKEVPXLUNUYNBV-UHFFFAOYSA-N

Compound name

3-nonanoyloxypropyl nonanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 138
Patents: 356.29266 Da
Monoisotopic Mass: 7.4
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]+	357.29994	194.4
[M+Na]+	379.28188	200.5
[M+NH4]+	374.32648	206.1
[M+K]+	395.25582	193.6
[M-H]-	355.28538	191.4
[M+Na-2H]-	377.26733	192.9
[M]+	356.29211	193.9
[M]-	356.29321	193.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe