PubChemLite - 1-erucoyl-2-eicosenoyl-3-docosapentaenoyl-glycerol (C67H116O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C67H116O6/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/h7,10,16,19,25-30,33,36,41,44,64H,4-6,8-9,11-15,17-18,20-24,31-32,34-35,37-40,42-43,45-63H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,30-27-,36-33-,44-41-/t64-/m1/s1

InChIKey

FNHIGTILLACIIV-AGTFGGNZSA-N

Compound name

[(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate

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	348.2
[M+Na]+	1039.8664	348.8
[M+NH4]+	1034.9110	350.0
[M+K]+	1055.8404	354.0
[M-H]-	1015.8699	330.9
[M+Na-2H]-	1037.8519	340.7
[M]+	1016.8767	345.1
[M]-	1016.8777	345.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1017.8845

348.2

[M+Na]+

1039.8664

348.8

[M+NH4]+

1034.9110

350.0

[M+K]+

1055.8404

354.0

[M-H]-

1015.8699

330.9

[M+Na-2H]-

1037.8519

340.7

[M]+

1016.8767

345.1

[M]-

1016.8777

345.1

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

1-erucoyl-2-eicosenoyl-3-docosapentaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe