PubChemLite - 1-g-linolenoyl-2-lignoceroyl-3-g-linolenoyl-glycerol (C63H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=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/C63H110O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2)59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h17-18,20-21,26-27,34-35,40-41,43-44,60H,4-16,19,22-25,28-33,36-39,42,45-59H2,1-3H3/b20-17-,21-18-,34-26-,35-27-,43-40-,44-41-

InChIKey

JIILIEPJZCAPPZ-MIXPTEANSA-N

Compound name

1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl tetracosanoate

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]+	963.83754	337.7
[M+Na]+	985.81948	338.3
[M+NH4]+	980.86408	339.6
[M+K]+	1001.7934	342.9
[M-H]-	961.82298	320.9
[M+Na-2H]-	983.80493	331.1
[M]+	962.82971	334.6
[M]-	962.83081	334.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

963.83754

337.7

[M+Na]+

985.81948

338.3

[M+NH4]+

980.86408

339.6

[M+K]+

1001.7934

342.9

[M-H]-

961.82298

320.9

[M+Na-2H]-

983.80493

331.1

[M]+

962.82971

334.6

[M]-

962.83081

334.6

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-lignoceroyl-3-g-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe