PubChemLite - Tg(18:3/18:3/20:0)[iso3] (C59H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,30-31,56H,4-7,10,13-16,19,22-25,28-29,32-55H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,30-26-,31-27-/t56-/m1/s1

InChIKey

JAWLPRKTMXIDRD-VBJGMMQBSA-N

Compound name

[(2S)-2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propyl] icosanoate

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]+	907.77492	318.8
[M+Na]+	929.75686	324.8
[M-H]-	905.76036	304.5
[M+NH4]+	924.80146	327.4
[M+K]+	945.73080	332.9
[M+H-H2O]+	889.76490	319.0
[M+HCOO]-	951.76584	317.4
[M+CH3COO]-	965.78149	317.9
[M+Na-2H]-	927.74231	298.0
[M]+	906.76709	319.9
[M]-	906.76819	319.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

907.77492

318.8

[M+Na]+

929.75686

324.8

[M-H]-

905.76036

304.5

[M+NH4]+

924.80146

327.4

[M+K]+

945.73080

332.9

[M+H-H2O]+

889.76490

319.0

[M+HCOO]-

951.76584

317.4

[M+CH3COO]-

965.78149

317.9

[M+Na-2H]-

927.74231

298.0

[M]+

906.76709

319.9

[M]-

906.76819

319.9

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

Tg(18:3/18:3/20:0)[iso3]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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