PubChemLite - 1-lignoceroyl-2-stearyl-3-lignoceroyl-glycerol (C69H136O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C69H136O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-44-47-50-53-56-59-62-68(70)73-65-67(72-64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)66-74-69(71)63-60-57-54-51-48-45-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h67H,4-66H2,1-3H3

InChIKey

RHMNTSGGJSQXBY-UHFFFAOYSA-N

Compound name

(2-octadecoxy-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]+	1046.0461	359.3
[M+Na]+	1068.0280	359.5
[M-H]-	1044.0315	333.5
[M+NH4]+	1063.0726	363.6
[M+K]+	1084.0020	374.4
[M+H-H2O]+	1028.0361	357.6
[M+HCOO]-	1090.0370	351.0
[M+CH3COO]-	1104.0527	346.0
[M+Na-2H]-	1066.0135	331.4
[M]+	1045.0383	362.4
[M]-	1045.0393	362.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1046.0461

359.3

[M+Na]+

1068.0280

359.5

[M-H]-

1044.0315

333.5

[M+NH4]+

1063.0726

363.6

[M+K]+

1084.0020

374.4

[M+H-H2O]+

1028.0361

357.6

[M+HCOO]-

1090.0370

351.0

[M+CH3COO]-

1104.0527

346.0

[M+Na-2H]-

1066.0135

331.4

[M]+

1045.0383

362.4

[M]-

1045.0393

362.4

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

1-lignoceroyl-2-stearyl-3-lignoceroyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe