CID 150911

1,3-dioctanoin

Structural Information

Molecular Formula

C₁₉H₃₆O₅

SMILES

CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)O

InChI

InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-15-17(20)16-24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3

InChIKey

DMBAVJVECSKEPF-UHFFFAOYSA-N

Compound name

(2-hydroxy-3-octanoyloxypropyl) octanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 265
Patents: 344.2563 Da
Monoisotopic Mass: 5.4
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]+	345.26358	188.8
[M+Na]+	367.24552	193.8
[M+NH4]+	362.29012	202.0
[M+K]+	383.21946	189.1
[M-H]-	343.24902	184.5
[M+Na-2H]-	365.23097	186.3
[M]+	344.25575	187.6
[M]-	344.25685	187.6

Literature stripe

literature stripe

Patent stripe

patents stripe