PubChemLite - 1-lignoceroyl-2-stearoyl-3-erucoyl-glycerol (C67H128O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C67H128O6/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/h26,29,64H,4-25,27-28,30-63H2,1-3H3/b29-26-/t64-/m1/s1

InChIKey

LRRUPXUZOPYRHC-QDZNGOTRSA-N

Compound name

[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecanoyloxypropyl] 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]+	1029.9784	351.3
[M+Na]+	1051.9603	353.0
[M-H]-	1027.9638	330.0
[M+NH4]+	1047.0049	358.5
[M+K]+	1067.9343	366.6
[M+H-H2O]+	1011.9684	350.7
[M+HCOO]-	1073.9693	342.9
[M+CH3COO]-	1087.9850	341.2
[M+Na-2H]-	1049.9458	325.4
[M]+	1028.9706	354.7
[M]-	1028.9716	354.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1029.9784

351.3

[M+Na]+

1051.9603

353.0

[M-H]-

1027.9638

330.0

[M+NH4]+

1047.0049

358.5

[M+K]+

1067.9343

366.6

[M+H-H2O]+

1011.9684

350.7

[M+HCOO]-

1073.9693

342.9

[M+CH3COO]-

1087.9850

341.2

[M+Na-2H]-

1049.9458

325.4

[M]+

1028.9706

354.7

[M]-

1028.9716

354.7

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

1-lignoceroyl-2-stearoyl-3-erucoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe