PubChemLite - Tg(18:3/18:3/20:2)[iso3] (C59H98O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCC(=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/C59H98O6/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/h8-9,11-12,16-21,25-28,30-31,56H,4-7,10,13-15,22-24,29,32-55H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-/t56-/m1/s1

InChIKey

XCSCYLBZWLBALD-HCCQEDOOSA-N

Compound name

[(2S)-2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propyl] (11Z,14Z)-icosa-11,14-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]+	903.74358	315.5
[M+Na]+	925.72552	322.7
[M-H]-	901.72902	302.8
[M+NH4]+	920.77012	324.8
[M+K]+	941.69946	329.8
[M+H-H2O]+	885.73356	315.8
[M+HCOO]-	947.73450	315.7
[M+CH3COO]-	961.75015	315.9
[M+Na-2H]-	923.71097	295.7
[M]+	902.73575	316.2
[M]-	902.73685	316.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

903.74358

315.5

[M+Na]+

925.72552

322.7

[M-H]-

901.72902

302.8

[M+NH4]+

920.77012

324.8

[M+K]+

941.69946

329.8

[M+H-H2O]+

885.73356

315.8

[M+HCOO]-

947.73450

315.7

[M+CH3COO]-

961.75015

315.9

[M+Na-2H]-

923.71097

295.7

[M]+

902.73575

316.2

[M]-

902.73685

316.2

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

Tg(18:3/18:3/20:2)[iso3]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe