PubChemLite - 1-eicosanoyl-2-heneicosanoyl-3-docosanoyl-sn-glycerol (C66H128O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C66H128O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h63H,4-62H2,1-3H3

InChIKey

VRUCRVSROVZABH-UHFFFAOYSA-N

Compound name

(2-henicosanoyloxy-3-icosanoyloxypropyl) docosanoate

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]+	1017.9783	350.9
[M+Na]+	1039.9603	352.2
[M-H]-	1015.9638	329.1
[M+NH4]+	1035.0049	357.8
[M+K]+	1055.9342	365.8
[M+H-H2O]+	999.96833	350.3
[M+HCOO]-	1061.9693	342.0
[M+CH3COO]-	1075.9849	339.8
[M+Na-2H]-	1037.9457	324.8
[M]+	1016.9705	354.3
[M]-	1016.9716	354.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1017.9783

350.9

[M+Na]+

1039.9603

352.2

[M-H]-

1015.9638

329.1

[M+NH4]+

1035.0049

357.8

[M+K]+

1055.9342

365.8

[M+H-H2O]+

999.96833

350.3

[M+HCOO]-

1061.9693

342.0

[M+CH3COO]-

1075.9849

339.8

[M+Na-2H]-

1037.9457

324.8

[M]+

1016.9705

354.3

[M]-

1016.9716

354.3

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

1-eicosanoyl-2-heneicosanoyl-3-docosanoyl-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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