PubChemLite - Tg(21:0/a-21:0/13:0)[rac] (C58H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C58H112O6/c1-5-8-10-12-14-16-18-19-20-21-22-23-27-30-34-38-42-46-50-57(60)63-53-55(52-62-56(59)49-45-41-37-33-17-15-13-11-9-6-2)64-58(61)51-47-43-39-35-31-28-25-24-26-29-32-36-40-44-48-54(4)7-3/h54-55H,5-53H2,1-4H3/t54?,55-/m1/s1

InChIKey

VTZBVLVPOGKKCX-YAYDSLFLSA-N

Compound name

[(2R)-2-(18-methylicosanoyloxy)-3-tridecanoyloxypropyl] henicosanoate

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]+	905.85318	327.4
[M+Na]+	927.83512	330.5
[M-H]-	903.83862	310.0
[M+NH4]+	922.87972	335.8
[M+K]+	943.80906	341.4
[M+H-H2O]+	887.84316	328.0
[M+HCOO]-	949.84410	318.8
[M+CH3COO]-	963.85975	321.7
[M+Na-2H]-	925.82057	304.6
[M]+	904.84535	329.9
[M]-	904.84645	329.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.85318

327.4

[M+Na]+

927.83512

330.5

[M-H]-

903.83862

310.0

[M+NH4]+

922.87972

335.8

[M+K]+

943.80906

341.4

[M+H-H2O]+

887.84316

328.0

[M+HCOO]-

949.84410

318.8

[M+CH3COO]-

963.85975

321.7

[M+Na-2H]-

925.82057

304.6

[M]+

904.84535

329.9

[M]-

904.84645

329.9

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

Tg(21:0/a-21:0/13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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