CID 114078

Nonanoic acid, diester with oxybis(propanol)

Structural Information

Molecular Formula

C₂₄H₄₆O₅

SMILES

CCCCCCCCC(=O)OCCCOCCCOC(=O)CCCCCCCC

InChI

InChI=1S/C24H46O5/c1-3-5-7-9-11-13-17-23(25)28-21-15-19-27-20-16-22-29-24(26)18-14-12-10-8-6-4-2/h3-22H2,1-2H3

InChIKey

QNQFILNCKAALEB-UHFFFAOYSA-N

Compound name

3-(3-nonanoyloxypropoxy)propyl nonanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 5
Patents: 414.33453 Da
Monoisotopic Mass: 7.6
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]+	415.341806	213.0
[M+Na]+	437.323748	212.7
[M-H]-	413.327254	204.1
[M+NH4]+	432.368353	217.9
[M+K]+	453.297688	210.1
[M+H-H2O]+	397.331790	204.6
[M+HCOO]-	459.332731	225.5
[M+CH3COO]-	473.348381	228.9
[M+Na-2H]-	435.309196	208.3
[M]+	414.33398142	216.6
[M]-	414.33507858	216.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe