PubChemLite - 1-meadoyl-2-arachidonyl-3-eicosapentaenoyl-glycerol (C63H106O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C63H106O6/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/h7,10,16,19,25-26,28-29,34-35,37-38,43-44,46-47,60H,4-6,8-9,11-15,17-18,20-24,27,30-33,36,39-42,45,48-59H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,37-34-,38-35-,46-43-,47-44-/t60-/m1/s1

InChIKey

BBGDVLRKNFSFTF-MAYGPMTGSA-N

Compound name

[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] 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]+	959.80623	334.3
[M+Na]+	981.78817	335.7
[M+NH4]+	976.83277	336.3
[M+K]+	997.76211	340.0
[M-H]-	957.79167	319.1
[M+Na-2H]-	979.77362	328.5
[M]+	958.79840	331.8
[M]-	958.79950	331.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

959.80623

334.3

[M+Na]+

981.78817

335.7

[M+NH4]+

976.83277

336.3

[M+K]+

997.76211

340.0

[M-H]-

957.79167

319.1

[M+Na-2H]-

979.77362

328.5

[M]+

958.79840

331.8

[M]-

958.79950

331.8

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

1-meadoyl-2-arachidonyl-3-eicosapentaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe