PubChemLite - 1-pentadecanoyl-2-behenoyl-3-vaccenoyl-glycerol (C58H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C58H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-31-26-23-20-17-14-11-8-5-2/h20,23,55H,4-19,21-22,24-54H2,1-3H3/b23-20-/t55-/m0/s1

InChIKey

ZGCOASDLYRAMTM-TYXHMIERSA-N

Compound name

[(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 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]+	903.83754	325.9
[M+Na]+	925.81948	329.0
[M-H]-	901.82298	307.8
[M+NH4]+	920.86408	333.0
[M+K]+	941.79342	339.0
[M+H-H2O]+	885.82752	325.9
[M+HCOO]-	947.82846	320.6
[M+CH3COO]-	961.84411	320.3
[M+Na-2H]-	923.80493	302.9
[M]+	902.82971	327.9
[M]-	902.83081	327.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

903.83754

325.9

[M+Na]+

925.81948

329.0

[M-H]-

901.82298

307.8

[M+NH4]+

920.86408

333.0

[M+K]+

941.79342

339.0

[M+H-H2O]+

885.82752

325.9

[M+HCOO]-

947.82846

320.6

[M+CH3COO]-

961.84411

320.3

[M+Na-2H]-

923.80493

302.9

[M]+

902.82971

327.9

[M]-

902.83081

327.9

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

1-pentadecanoyl-2-behenoyl-3-vaccenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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