PubChemLite - 1-g-linolenoyl-2-pentadecanoyl-3-g-linolenoyl-glycerol (C54H92O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C54H92O6/c1-4-7-10-13-16-19-22-25-27-29-32-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-31-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,32-35,51H,4-15,18,21-24,29-31,36-50H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,34-32-,35-33-

InChIKey

NIDFJEPGVCTSLQ-YRJCGZQASA-N

Compound name

[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-pentadecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-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]+	837.69668	309.3
[M+Na]+	859.67862	310.7
[M+NH4]+	854.72322	311.4
[M+K]+	875.65256	313.6
[M-H]-	835.68212	295.3
[M+Na-2H]-	857.66407	305.4
[M]+	836.68885	306.7
[M]-	836.68995	306.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

837.69668

309.3

[M+Na]+

859.67862

310.7

[M+NH4]+

854.72322

311.4

[M+K]+

875.65256

313.6

[M-H]-

835.68212

295.3

[M+Na-2H]-

857.66407

305.4

[M]+

836.68885

306.7

[M]-

836.68995

306.7

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-pentadecanoyl-3-g-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe