PubChemLite - 1-pentadecanoyl-2-lignoceroyl-3-stearyl-glycerol (C60H118O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C60H118O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-39-42-45-48-51-54-60(62)65-58(57-64-59(61)53-50-47-44-41-38-24-21-18-15-12-9-6-3)56-63-55-52-49-46-43-40-37-35-28-26-23-20-17-14-11-8-5-2/h58H,4-57H2,1-3H3/t58-/m1/s1

InChIKey

QYAJLLRXZHLINB-QPUWJJAWSA-N

Compound name

[(2R)-1-octadecoxy-3-pentadecanoyloxypropan-2-yl] 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]+	919.90523	334.2
[M+Na]+	941.88717	335.8
[M-H]-	917.89067	311.5
[M+NH4]+	936.93177	338.3
[M+K]+	957.86111	347.1
[M+H-H2O]+	901.89521	333.2
[M+HCOO]-	963.89615	328.9
[M+CH3COO]-	977.91180	325.3
[M+Na-2H]-	939.87262	309.2
[M]+	918.89740	336.0
[M]-	918.89850	336.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

919.90523

334.2

[M+Na]+

941.88717

335.8

[M-H]-

917.89067

311.5

[M+NH4]+

936.93177

338.3

[M+K]+

957.86111

347.1

[M+H-H2O]+

901.89521

333.2

[M+HCOO]-

963.89615

328.9

[M+CH3COO]-

977.91180

325.3

[M+Na-2H]-

939.87262

309.2

[M]+

918.89740

336.0

[M]-

918.89850

336.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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