PubChemLite - 1-lignoceroyl-2-linoleoyl-3-osbondoyl-glycerol (C68H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC

InChI

InChI=1S/C68H118O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-41-43-46-49-52-55-58-61-67(70)73-64-65(74-68(71)62-59-56-53-50-47-44-39-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h17,20-21,24,26,29-30,35,37,39,42,45,51,54,65H,4-16,18-19,22-23,25,27-28,31-34,36,38,40-41,43-44,46-50,52-53,55-64H2,1-3H3/b20-17-,24-21-,29-26-,37-35-,39-30-,45-42-,54-51-

InChIKey

YLBGMKUZWCVMOY-WXUYRIMISA-N

Compound name

[3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]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]+	1031.9001	341.8
[M+Na]+	1053.8820	347.0
[M-H]-	1029.8855	325.1
[M+NH4]+	1048.9266	350.7
[M+K]+	1069.8560	358.2
[M+H-H2O]+	1013.8901	341.4
[M+HCOO]-	1075.8910	338.1
[M+CH3COO]-	1089.9067	338.5
[M+Na-2H]-	1051.8675	318.6
[M]+	1030.8923	344.1
[M]-	1030.8933	344.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1031.9001

341.8

[M+Na]+

1053.8820

347.0

[M-H]-

1029.8855

325.1

[M+NH4]+

1048.9266

350.7

[M+K]+

1069.8560

358.2

[M+H-H2O]+

1013.8901

341.4

[M+HCOO]-

1075.8910

338.1

[M+CH3COO]-

1089.9067

338.5

[M+Na-2H]-

1051.8675

318.6

[M]+

1030.8923

344.1

[M]-

1030.8933

344.1

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

1-lignoceroyl-2-linoleoyl-3-osbondoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe