PubChemLite - 1-vaccenoyl-2-meadoyl-3-vaccenoyl-glycerol (C59H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h20-21,23-25,28,32,35,41,44,56H,4-19,22,26-27,29-31,33-34,36-40,42-43,45-55H2,1-3H3/b23-20-,24-21-,28-25-,35-32-,44-41-

InChIKey

CYJBPAJEPWJTFB-NLODPJCGSA-N

Compound name

1,3-bis[[(Z)-octadec-11-enoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-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]+	909.79054	327.1
[M+Na]+	931.77248	327.6
[M+NH4]+	926.81708	329.1
[M+K]+	947.74642	331.6
[M-H]-	907.77598	310.8
[M+Na-2H]-	929.75793	321.2
[M]+	908.78271	323.9
[M]-	908.78381	323.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

909.79054

327.1

[M+Na]+

931.77248

327.6

[M+NH4]+

926.81708

329.1

[M+K]+

947.74642

331.6

[M-H]-

907.77598

310.8

[M+Na-2H]-

929.75793

321.2

[M]+

908.78271

323.9

[M]-

908.78381

323.9

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

1-vaccenoyl-2-meadoyl-3-vaccenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe