CID 86289327

1-palmityl-2-acetyl-3-capryloyl-sn-glycerol

Structural Information

Molecular Formula

C₂₉H₅₆O₅

SMILES

CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC)OC(=O)C

InChI

InChI=1S/C29H56O5/c1-4-6-8-10-11-12-13-14-15-16-17-18-20-22-24-32-25-28(34-27(3)30)26-33-29(31)23-21-19-9-7-5-2/h28H,4-26H2,1-3H3/t28-/m1/s1

InChIKey

SBFWLWZYSNLQGC-MUUNZHRXSA-N

Compound name

[(2R)-2-acetyloxy-3-hexadecoxypropyl] octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 484.41278 Da
Monoisotopic Mass: 10.7
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]+	485.420056	232.9
[M+Na]+	507.401998	239.6
[M-H]-	483.405504	221.8
[M+NH4]+	502.446603	237.3
[M+K]+	523.375938	238.3
[M+H-H2O]+	467.410040	235.0
[M+HCOO]-	529.410981	239.1
[M+CH3COO]-	543.426631	244.0
[M+Na-2H]-	505.387446	220.3
[M]+	484.41223142	234.2
[M]-	484.41332858	234.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.