PubChemLite - 1-arachidonyl-2-stearoyl-3-meadoyl-glycerol (C61H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h25,28,33,35,41,44,58H,4-24,26-27,29-32,34,36-40,42-43,45-57H2,1-3H3/b28-25-,35-33-,44-41-/t58-/m1/s1

InChIKey

IUCQBMBRIJLQCE-IARNVVBISA-N

Compound name

[(2S)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-2-octadecanoyloxypropyl] icosanoate

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]+	941.85318	336.7
[M+Na]+	963.83512	336.1
[M+NH4]+	958.87972	338.7
[M+K]+	979.80906	340.8
[M-H]-	939.83862	318.2
[M+Na-2H]-	961.82057	329.4
[M]+	940.84535	332.9
[M]-	940.84645	332.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

941.85318

336.7

[M+Na]+

963.83512

336.1

[M+NH4]+

958.87972

338.7

[M+K]+

979.80906

340.8

[M-H]-

939.83862

318.2

[M+Na-2H]-

961.82057

329.4

[M]+

940.84535

332.9

[M]-

940.84645

332.9

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

1-arachidonyl-2-stearoyl-3-meadoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe