PubChemLite - 1-lignoceroyl-2-lignoceroyl-3-arachidonoyl-glycerol (C71H130O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C71H130O6/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/h18,21,27,30,42,45,51,54,68H,4-17,19-20,22-26,28-29,31-41,43-44,46-50,52-53,55-67H2,1-3H3/b21-18-,30-27-,45-42-,54-51-/t68-/m1/s1

InChIKey

MIIPJNIREXFDHO-QUPVJNNYSA-N

Compound name

[(2S)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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]+	1079.9940	355.3
[M+Na]+	1101.9759	358.3
[M-H]-	1077.9794	335.1
[M+NH4]+	1097.0205	363.5
[M+K]+	1117.9499	372.1
[M+H-H2O]+	1061.9840	354.6
[M+HCOO]-	1123.9849	348.2
[M+CH3COO]-	1138.0006	347.8
[M+Na-2H]-	1099.9614	329.8
[M]+	1078.9862	358.9
[M]-	1078.9872	358.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1079.9940

355.3

[M+Na]+

1101.9759

358.3

[M-H]-

1077.9794

335.1

[M+NH4]+

1097.0205

363.5

[M+K]+

1117.9499

372.1

[M+H-H2O]+

1061.9840

354.6

[M+HCOO]-

1123.9849

348.2

[M+CH3COO]-

1138.0006

347.8

[M+Na-2H]-

1099.9614

329.8

[M]+

1078.9862

358.9

[M]-

1078.9872

358.9

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-arachidonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe