PubChemLite - 1-g-linolenoyl-2-linoleoyl-3-stearyl-glycerol (C57H102O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C57H102O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,29-30,35,38,55H,4-16,19,22-25,28,31-34,36-37,39-54H2,1-3H3/b20-17-,21-18-,29-26-,30-27-,38-35-/t55-/m1/s1

InChIKey

PVOYOWCTHMOOIC-YIXXUQDESA-N

Compound name

[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

Related CIDs

2D Structure

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]+	867.77998	319.0
[M+Na]+	889.76192	319.6
[M+NH4]+	884.80652	319.7
[M+K]+	905.73586	323.0
[M-H]-	865.76542	300.9
[M+Na-2H]-	887.74737	313.1
[M]+	866.77215	315.1
[M]-	866.77325	315.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

867.77998

319.0

[M+Na]+

889.76192

319.6

[M+NH4]+

884.80652

319.7

[M+K]+

905.73586

323.0

[M-H]-

865.76542

300.9

[M+Na-2H]-

887.74737

313.1

[M]+

866.77215

315.1

[M]-

866.77325

315.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-g-linolenoyl-2-linoleoyl-3-stearyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe