CID 90617

24817-92-3

Structural Information

Molecular Formula

C₂₆H₄₆O₈

SMILES

CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(C(=O)OCCCCCC)OC(=O)C

InChI

InChI=1S/C26H46O8/c1-5-8-11-14-17-31-23(28)20-26(34-22(4)27,25(30)33-19-16-13-10-7-3)21-24(29)32-18-15-12-9-6-2/h5-21H2,1-4H3

InChIKey

TUUQISRYLMFKOG-UHFFFAOYSA-N

Compound name

trihexyl 2-acetyloxypropane-1,2,3-tricarboxylate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 3451
Patents: 486.31927 Da
Monoisotopic Mass: 6.5
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]+	487.326546	222.2
[M+Na]+	509.308488	229.4
[M-H]-	485.311994	219.9
[M+NH4]+	504.353093	232.8
[M+K]+	525.282428	227.6
[M+H-H2O]+	469.316530	224.2
[M+HCOO]-	531.317471	230.0
[M+CH3COO]-	545.333121	239.4
[M+Na-2H]-	507.293936	212.0
[M]+	486.31872142	225.5
[M]-	486.31981858	225.5

Literature stripe

literature stripe

Patent stripe

patents stripe