PubChemLite - Tg(18:3/20:3/20:3)[iso3] (C61H100O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,32-34,36-37,58H,4-8,10-11,13-15,22-24,30-31,35,38-57H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,36-33-,37-34-/t58-/m1/s1

InChIKey

FAFUYCFVSOOLPC-IOVQHLJISA-N

Compound name

[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-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]+	929.75928	319.6
[M+Na]+	951.74122	327.1
[M-H]-	927.74472	307.0
[M+NH4]+	946.78582	329.2
[M+K]+	967.71516	334.5
[M+H-H2O]+	911.74926	319.8
[M+HCOO]-	973.75020	320.0
[M+CH3COO]-	987.76585	319.8
[M+Na-2H]-	949.72667	299.6
[M]+	928.75145	320.3
[M]-	928.75255	320.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.75928

319.6

[M+Na]+

951.74122

327.1

[M-H]-

927.74472

307.0

[M+NH4]+

946.78582

329.2

[M+K]+

967.71516

334.5

[M+H-H2O]+

911.74926

319.8

[M+HCOO]-

973.75020

320.0

[M+CH3COO]-

987.76585

319.8

[M+Na-2H]-

949.72667

299.6

[M]+

928.75145

320.3

[M]-

928.75255

320.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe