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

3
Annotation Hits: 0
References: 146
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]+	357.299936	197.3
[M+Na]+	379.281878	198.5
[M-H]-	355.285384	195.0
[M+NH4]+	374.326483	210.3
[M+K]+	395.255818	196.0
[M+H-H2O]+	339.289920	189.8
[M+HCOO]-	401.290861	215.6
[M+CH3COO]-	415.306511	218.3
[M+Na-2H]-	377.267326	194.0
[M]+	356.29211142	207.3
[M]-	356.29320858	207.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe