PubChemLite - 1-vaccenoyl-2-stearidonoyl-3-docosadienoyl-glycerol (C61H104O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h9,12,16,18-21,23,25,27-28,33,40,43,58H,4-8,10-11,13-15,17,22,24,26,29-32,34-39,41-42,44-57H2,1-3H3/b12-9-,19-16-,21-18-,23-20-,28-25-,33-27-,43-40-/t58-/m0/s1

InChIKey

ARIOAVRIMOMWAI-QROJNDNGSA-N

Compound name

[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-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]+	933.79054	329.8
[M+Na]+	955.77248	331.0
[M+NH4]+	950.81708	331.8
[M+K]+	971.74642	335.1
[M-H]-	931.77598	314.4
[M+Na-2H]-	953.75793	324.2
[M]+	932.78271	327.1
[M]-	932.78381	327.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

933.79054

329.8

[M+Na]+

955.77248

331.0

[M+NH4]+

950.81708

331.8

[M+K]+

971.74642

335.1

[M-H]-

931.77598

314.4

[M+Na-2H]-

953.75793

324.2

[M]+

932.78271

327.1

[M]-

932.78381

327.1

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

1-vaccenoyl-2-stearidonoyl-3-docosadienoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe