PubChemLite - 1-behenoyl-2-arachidonyl-3-osbondoyl-glycerol (C67H120O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C67H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,33,36,41,44,50,53,64H,4-15,17-18,20-24,26-27,29-32,34-35,37-40,42-43,45-49,51-52,54-63H2,1-3H3/b19-16-,28-25-,36-33-,44-41-,53-50-/t64-/m1/s1

InChIKey

GGOIHLQKNNUBDY-JILHAAODSA-N

Compound name

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-icosanoyloxypropyl] docosanoate

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]+	1021.9158	351.3
[M+Na]+	1043.8977	351.1
[M+NH4]+	1038.9423	353.1
[M+K]+	1059.8717	356.6
[M-H]-	1019.9012	332.5
[M+Na-2H]-	1041.8832	343.1
[M]+	1020.9080	347.7
[M]-	1020.9090	347.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1021.9158

351.3

[M+Na]+

1043.8977

351.1

[M+NH4]+

1038.9423

353.1

[M+K]+

1059.8717

356.6

[M-H]-

1019.9012

332.5

[M+Na-2H]-

1041.8832

343.1

[M]+

1020.9080

347.7

[M]-

1020.9090

347.7

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

1-behenoyl-2-arachidonyl-3-osbondoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe