PubChemLite - 1-arachidonyl-2-eicsoatetraenoyl-3-arachidonyl-glycerol (C63H114O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C63H114O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,36,39,60H,4-8,10-11,13-17,19-20,22-26,28-29,31-35,37-38,40-59H2,1-3H3/b12-9-,21-18-,30-27-,39-36-

InChIKey

ALYVJOCNZCAWSV-QWZXXBLSSA-N

Compound name

[3-icosanoyloxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] 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]+	967.86878	333.9
[M+Na]+	989.85072	338.0
[M-H]-	965.85422	316.4
[M+NH4]+	984.89532	341.9
[M+K]+	1005.8247	348.6
[M+H-H2O]+	949.85876	333.7
[M+HCOO]-	1011.8597	329.3
[M+CH3COO]-	1025.8754	329.4
[M+Na-2H]-	987.83617	310.8
[M]+	966.86095	336.0
[M]-	966.86205	336.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

967.86878

333.9

[M+Na]+

989.85072

338.0

[M-H]-

965.85422

316.4

[M+NH4]+

984.89532

341.9

[M+K]+

1005.8247

348.6

[M+H-H2O]+

949.85876

333.7

[M+HCOO]-

1011.8597

329.3

[M+CH3COO]-

1025.8754

329.4

[M+Na-2H]-

987.83617

310.8

[M]+

966.86095

336.0

[M]-

966.86205

336.0

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

1-arachidonyl-2-eicsoatetraenoyl-3-arachidonyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe