PubChemLite - 1-palmitoyl-2-g-linolenoyl-3-stearyl-glycerol (C55H102O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C55H102O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-51-53(52-59-54(56)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)60-55(57)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,34,37,53H,4-16,18-19,21-25,27,29-33,35-36,38-52H2,1-3H3/b20-17-,28-26-,37-34-/t53-/m1/s1

InChIKey

VZKXYDJCNAJPJQ-SISXPTMWSA-N

Compound name

[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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]+	843.77998	312.5
[M+Na]+	865.76192	316.7
[M-H]-	841.76542	294.1
[M+NH4]+	860.80652	317.5
[M+K]+	881.73586	324.6
[M+H-H2O]+	825.76996	312.1
[M+HCOO]-	887.77090	311.5
[M+CH3COO]-	901.78655	310.2
[M+Na-2H]-	863.74737	290.8
[M]+	842.77215	313.3
[M]-	842.77325	313.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

843.77998

312.5

[M+Na]+

865.76192

316.7

[M-H]-

841.76542

294.1

[M+NH4]+

860.80652

317.5

[M+K]+

881.73586

324.6

[M+H-H2O]+

825.76996

312.1

[M+HCOO]-

887.77090

311.5

[M+CH3COO]-

901.78655

310.2

[M+Na-2H]-

863.74737

290.8

[M]+

842.77215

313.3

[M]-

842.77325

313.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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