Tg(18:2/18:3/20:0)[iso6] (C59H104O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C59H104O6/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/h9,12,17-18,20-21,26-27,30-31,56H,4-8,10-11,13-16,19,22-25,28-29,32-55H2,1-3H3/b12-9-,20-17-,21-18-,30-26-,31-27-/t56-/m1/s1

InChIKey

ZQURXMDEQOSXBZ-XEVOZIHUSA-N

Compound name

[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] 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]+	909.790536	320.6
[M+Na]+	931.772478	326.0
[M-H]-	907.775984	305.5
[M+NH4]+	926.817083	328.9
[M+K]+	947.746418	334.5
[M+H-H2O]+	891.780520	320.8
[M+HCOO]-	953.781461	318.3
[M+CH3COO]-	967.797111	318.8
[M+Na-2H]-	929.757926	299.4
[M]+	908.78271142	322.0
[M]-	908.78380858	322.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

909.790536

320.6

[M+Na]+

931.772478

326.0

[M-H]-

907.775984

305.5

[M+NH4]+

926.817083

328.9

[M+K]+

947.746418

334.5

[M+H-H2O]+

891.780520

320.8

[M+HCOO]-

953.781461

318.3

[M+CH3COO]-

967.797111

318.8

[M+Na-2H]-

929.757926

299.4

[M]+

908.78271142

322.0

[M]-

908.78380858

322.0

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

Tg(18:2/18:3/20:0)[iso6]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe