CID 314293

Acetostearin

Structural Information

Molecular Formula

C₂₃H₄₄O₅

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C)O

InChI

InChI=1S/C23H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)28-20-22(25)19-27-21(2)24/h22,25H,3-20H2,1-2H3

InChIKey

RGGBUUSHDAWGIN-UHFFFAOYSA-N

Compound name

(3-acetyloxy-2-hydroxypropyl) octadecanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 86
Patents: 400.31888 Da
Monoisotopic Mass: 7.8
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]+	401.326156	209.4
[M+Na]+	423.308098	209.0
[M-H]-	399.311604	201.0
[M+NH4]+	418.352703	212.5
[M+K]+	439.282038	206.3
[M+H-H2O]+	383.316140	201.6
[M+HCOO]-	445.317081	217.1
[M+CH3COO]-	459.332731	224.3
[M+Na-2H]-	421.293546	203.5
[M]+	400.31833142	219.0
[M]-	400.31942858	219.0

Literature stripe

literature stripe

Patent stripe

patents stripe