PubChemLite - 1-a-linolenoyl-2-docosadienoyl-3-a-linolenoyl-glycerol (C61H102O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h8-9,11-12,16-21,25-28,32-33,58H,4-7,10,13-15,22-24,29-31,34-57H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,32-26-,33-27-

InChIKey

ULUUUANDAQHKFW-DOEGNWIZSA-N

Compound name

1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-yl (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]+	931.77492	328.0
[M+Na]+	953.75686	329.6
[M+NH4]+	948.80146	330.0
[M+K]+	969.73080	333.6
[M-H]-	929.76036	313.4
[M+Na-2H]-	951.74231	322.8
[M]+	930.76709	325.6
[M]-	930.76819	325.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

931.77492

328.0

[M+Na]+

953.75686

329.6

[M+NH4]+

948.80146

330.0

[M+K]+

969.73080

333.6

[M-H]-

929.76036

313.4

[M+Na-2H]-

951.74231

322.8

[M]+

930.76709

325.6

[M]-

930.76819

325.6

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

1-a-linolenoyl-2-docosadienoyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe