PubChemLite - 1-lignoceroyl-2-oleoyl-3-lignoceroyl-glycerol (C69H132O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C69H132O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-41-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-40-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h27,40,66H,4-26,28-39,41-65H2,1-3H3/b40-27-

InChIKey

DEDRXCYPJMGUDS-DPVRLLIJSA-N

Compound name

[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropyl] 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]+	1058.0097	356.6
[M+Na]+	1079.9916	358.1
[M-H]-	1055.9951	334.7
[M+NH4]+	1075.0362	363.9
[M+K]+	1095.9656	372.5
[M+H-H2O]+	1039.9997	355.9
[M+HCOO]-	1102.0006	347.6
[M+CH3COO]-	1116.0163	345.7
[M+Na-2H]-	1077.9771	330.1
[M]+	1057.0019	360.4
[M]-	1057.0029	360.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1058.0097

356.6

[M+Na]+

1079.9916

358.1

[M-H]-

1055.9951

334.7

[M+NH4]+

1075.0362

363.9

[M+K]+

1095.9656

372.5

[M+H-H2O]+

1039.9997

355.9

[M+HCOO]-

1102.0006

347.6

[M+CH3COO]-

1116.0163

345.7

[M+Na-2H]-

1077.9771

330.1

[M]+

1057.0019

360.4

[M]-

1057.0029

360.4

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-lignoceroyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe