PubChemLite - 1-vaccenoyl-2-vaccenoyl-3-docosadienoyl-glycerol (C61H110O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H110O6/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/h16,19-21,23-25,28,58H,4-15,17-18,22,26-27,29-57H2,1-3H3/b19-16-,23-20-,24-21-,28-25-/t58-/m0/s1

InChIKey

CESSZFUPJUMNNU-LENAZKICSA-N

Compound name

[(2R)-2,3-bis[[(Z)-octadec-11-enoyl]oxy]propyl] (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]+	939.83754	335.0
[M+Na]+	961.81948	334.8
[M+NH4]+	956.86408	337.0
[M+K]+	977.79342	339.4
[M-H]-	937.82298	317.3
[M+Na-2H]-	959.80493	328.1
[M]+	938.82971	331.4
[M]-	938.83081	331.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

939.83754

335.0

[M+Na]+

961.81948

334.8

[M+NH4]+

956.86408

337.0

[M+K]+

977.79342

339.4

[M-H]-

937.82298

317.3

[M+Na-2H]-

959.80493

328.1

[M]+

938.82971

331.4

[M]-

938.83081

331.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe