CID 121658

2-behenoylglycerol

Structural Information

Molecular Formula

C₂₅H₅₀O₄

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO

InChI

InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h24,26-27H,2-23H2,1H3

InChIKey

DNULQWTYMFQUHB-UHFFFAOYSA-N

Compound name

1,3-dihydroxypropan-2-yl docosanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 5237
Patents: 414.3709 Da
Monoisotopic Mass: 9.4
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]+	415.378176	216.6
[M+Na]+	437.360118	214.7
[M-H]-	413.363624	210.4
[M+NH4]+	432.404723	214.8
[M+K]+	453.334058	210.2
[M+H-H2O]+	397.368160	208.5
[M+HCOO]-	459.369101	223.3
[M+CH3COO]-	473.384751	226.3
[M+Na-2H]-	435.345566	210.1
[M]+	414.37035142	224.9
[M]-	414.37144858	224.9

Literature stripe

literature stripe

Patent stripe

patents stripe