PubChemLite - 1-g-linolenoyl-2-stearoyl-3-docosadienoyl-glycerol (C61H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C61H108O6/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/h16-17,19-20,25-26,28,32,38,41,58H,4-15,18,21-24,27,29-31,33-37,39-40,42-57H2,1-3H3/b19-16-,20-17-,28-25-,32-26-,41-38-/t58-/m0/s1

InChIKey

VNFJXKVPXXXRLS-IPSBFPOBSA-N

Compound name

[(2R)-2-octadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]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]+	937.82188	333.3
[M+Na]+	959.80382	333.6
[M+NH4]+	954.84842	335.2
[M+K]+	975.77776	338.0
[M-H]-	935.80732	316.4
[M+Na-2H]-	957.78927	326.8
[M]+	936.81405	330.0
[M]-	936.81515	330.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

937.82188

333.3

[M+Na]+

959.80382

333.6

[M+NH4]+

954.84842

335.2

[M+K]+

975.77776

338.0

[M-H]-

935.80732

316.4

[M+Na-2H]-

957.78927

326.8

[M]+

936.81405

330.0

[M]-

936.81515

330.0

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

1-g-linolenoyl-2-stearoyl-3-docosadienoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe