Tg(22:1(13z)/16:1(9z)/18:3(6z,9z,12z)) (C59H104O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2/h17,20-21,24-27,31,36,39,56H,4-16,18-19,22-23,28-30,32-35,37-38,40-55H2,1-3H3/b20-17-,24-21-,27-25-,31-26-,39-36-/t56-/m1/s1

InChIKey

NLVLMIIANFDCON-OTVWFKSLSA-N

Compound name

[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-enoate

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(22:1(13z)/16:1(9z)/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe