PubChemLite - 1-lignoceroyl-2-lignoceroyl-3-a-linolenoyl-glycerol (C69H128O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,40,66H,4-8,10-11,13-17,19-20,22-26,28-39,41-65H2,1-3H3/b12-9-,21-18-,40-27-/t66-/m1/s1

InChIKey

GFSIXJHNXFJPFA-NRAQDPNQSA-N

Compound name

[(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-tetracosanoyloxypropyl] 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]+	1053.9784	352.2
[M+Na]+	1075.9603	354.9
[M-H]-	1051.9638	331.9
[M+NH4]+	1071.0049	360.0
[M+K]+	1091.9343	368.3
[M+H-H2O]+	1035.9684	351.6
[M+HCOO]-	1097.9693	344.9
[M+CH3COO]-	1111.9850	344.1
[M+Na-2H]-	1073.9458	326.7
[M]+	1052.9706	355.6
[M]-	1052.9716	355.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1053.9784

352.2

[M+Na]+

1075.9603

354.9

[M-H]-

1051.9638

331.9

[M+NH4]+

1071.0049

360.0

[M+K]+

1091.9343

368.3

[M+H-H2O]+

1035.9684

351.6

[M+HCOO]-

1097.9693

344.9

[M+CH3COO]-

1111.9850

344.1

[M+Na-2H]-

1073.9458

326.7

[M]+

1052.9706

355.6

[M]-

1052.9716

355.6

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

1-lignoceroyl-2-lignoceroyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe