PubChemLite - 1-lignoceroyl-2-oleoyl-3-docosahexaenoyl-glycerol (C67H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-37-40-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-38-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26-27,29,34,36,38,41,44,50,53,64H,4-7,9-10,12-16,18-19,21-25,28,30-33,35,37,39-40,42-43,45-49,51-52,54-63H2,1-3H3/b11-8-,20-17-,29-26-,36-34-,38-27-,44-41-,53-50-/t64-/m1/s1

InChIKey

ZUPFKMRCZLDPRE-BGXLOXNBSA-N

Compound name

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] tetracosanoate

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]+	1017.8845	339.2
[M+Na]+	1039.8664	344.5
[M-H]-	1015.8699	322.8
[M+NH4]+	1034.9110	348.1
[M+K]+	1055.8404	355.3
[M+H-H2O]+	999.87446	338.8
[M+HCOO]-	1061.8754	335.8
[M+CH3COO]-	1075.8911	336.1
[M+Na-2H]-	1037.8519	316.3
[M]+	1016.8767	341.3
[M]-	1016.8777	341.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1017.8845

339.2

[M+Na]+

1039.8664

344.5

[M-H]-

1015.8699

322.8

[M+NH4]+

1034.9110

348.1

[M+K]+

1055.8404

355.3

[M+H-H2O]+

999.87446

338.8

[M+HCOO]-

1061.8754

335.8

[M+CH3COO]-

1075.8911

336.1

[M+Na-2H]-

1037.8519

316.3

[M]+

1016.8767

341.3

[M]-

1016.8777

341.3

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

1-lignoceroyl-2-oleoyl-3-docosahexaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe