PubChemLite - 1-lignoceroyl-2-nervonoyl-3-eicsoatetraenoyl-glycerol (C71H128O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C71H128O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,26-27,29-30,42,45,68H,4-8,10-11,13-17,19-20,22-25,28,31-41,43-44,46-67H2,1-3H3/b12-9-,21-18-,29-26-,30-27-,45-42-/t68-/m1/s1

InChIKey

KCAPMVAZNDCUGR-WIBXYPPWSA-N

Compound name

[(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] 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]+	1077.9784	362.9
[M+Na]+	1099.9603	362.2
[M+NH4]+	1095.0049	364.6
[M+K]+	1115.9343	368.5
[M-H]-	1075.9638	342.9
[M+Na-2H]-	1097.9458	353.5
[M]+	1076.9706	359.0
[M]-	1076.9716	359.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1077.9784

362.9

[M+Na]+

1099.9603

362.2

[M+NH4]+

1095.0049

364.6

[M+K]+

1115.9343

368.5

[M-H]-

1075.9638

342.9

[M+Na-2H]-

1097.9458

353.5

[M]+

1076.9706

359.0

[M]-

1076.9716

359.0

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

1-lignoceroyl-2-nervonoyl-3-eicsoatetraenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe