CID 85808201

1-o-isopentyl-3-o-octadec-2-enoyl glycerol

Structural Information

Molecular Formula

C₂₆H₅₀O₄

SMILES

CCCCCCCCCCCCCCCC=CC(=O)OCC(COCCC(C)C)O

InChI

InChI=1S/C26H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)30-23-25(27)22-29-21-20-24(2)3/h18-19,24-25,27H,4-17,20-23H2,1-3H3

InChIKey

HLPZZZJXJPXFIM-UHFFFAOYSA-N

Compound name

[2-hydroxy-3-(3-methylbutoxy)propyl] octadec-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 426.3709 Da
Monoisotopic Mass: 9.3
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]+	427.378176	220.3
[M+Na]+	449.360118	218.7
[M-H]-	425.363624	207.6
[M+NH4]+	444.404723	220.1
[M+K]+	465.334058	214.7
[M+H-H2O]+	409.368160	212.2
[M+HCOO]-	471.369101	224.3
[M+CH3COO]-	485.384751	231.1
[M+Na-2H]-	447.345566	212.7
[M]+	426.37035142	218.9
[M]-	426.37144858	218.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.