PubChemLite - 1-arachidonoyl-2-docosapentaenoyl-3-docosadienoyl-glycerol (C67H108O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C67H108O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,16-21,25-30,34,37-38,41,43,46-47,50,64H,4-7,9-10,12-15,22-24,31-33,35-36,39-40,42,44-45,48-49,51-63H2,1-3H3/b11-8-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,41-38-,46-43-,50-47-/t64-/m0/s1

InChIKey

GDWRUMIWIBJSJR-GZTQZCLGSA-N

Compound name

[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate

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]+	1009.8219	332.9
[M+Na]+	1031.8038	340.7
[M-H]-	1007.8073	319.9
[M+NH4]+	1026.8484	343.1
[M+K]+	1047.7778	349.5
[M+H-H2O]+	991.81186	332.8
[M+HCOO]-	1053.8128	332.9
[M+CH3COO]-	1067.8285	332.5
[M+Na-2H]-	1029.7893	311.9
[M]+	1008.8141	334.2
[M]-	1008.8151	334.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1009.8219

332.9

[M+Na]+

1031.8038

340.7

[M-H]-

1007.8073

319.9

[M+NH4]+

1026.8484

343.1

[M+K]+

1047.7778

349.5

[M+H-H2O]+

991.81186

332.8

[M+HCOO]-

1053.8128

332.9

[M+CH3COO]-

1067.8285

332.5

[M+Na-2H]-

1029.7893

311.9

[M]+

1008.8141

334.2

[M]-

1008.8151

334.2

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

1-arachidonoyl-2-docosapentaenoyl-3-docosadienoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe