PubChemLite - 1-palmitoleoyl-2-a-linolenoyl-3-arachidonoyl-glycerol (C57H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-21,24-27,29-30,32,38,41,54H,4-7,9-10,12-15,18,22-23,28,31,33-37,39-40,42-53H2,1-3H3/b11-8-,19-16-,20-17-,24-21-,27-25-,29-26-,32-30-,41-38-/t54-/m0/s1

InChIKey

SAONIHNXNLAFIH-XEMLTWDGSA-N

Compound name

[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	875.71228	315.2
[M+Na]+	897.69422	317.2
[M+NH4]+	892.73882	317.3
[M+K]+	913.66816	320.4
[M-H]-	873.69772	301.9
[M+Na-2H]-	895.67967	311.2
[M]+	874.70445	313.1
[M]-	874.70555	313.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.71228

315.2

[M+Na]+

897.69422

317.2

[M+NH4]+

892.73882

317.3

[M+K]+

913.66816

320.4

[M-H]-

873.69772

301.9

[M+Na-2H]-

895.67967

311.2

[M]+

874.70445

313.1

[M]-

874.70555

313.1

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

1-palmitoleoyl-2-a-linolenoyl-3-arachidonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe