PubChemLite - Tg(a-25:0/16:0/8:0)[rac] (C52H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C52H100O6/c1-5-8-10-12-13-14-15-22-27-30-33-37-41-45-52(55)58-49(46-56-50(53)43-39-34-11-9-6-2)47-57-51(54)44-40-36-32-29-26-24-21-19-17-16-18-20-23-25-28-31-35-38-42-48(4)7-3/h48-49H,5-47H2,1-4H3/t48?,49-/m1/s1

InChIKey

BPUNBHLCYNILIJ-LGJKLLRXSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate

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]+	821.75928	309.4
[M+Na]+	843.74122	313.4
[M-H]-	819.74472	294.2
[M+NH4]+	838.78582	317.8
[M+K]+	859.71516	321.9
[M+H-H2O]+	803.74926	310.5
[M+HCOO]-	865.75020	302.9
[M+CH3COO]-	879.76585	307.0
[M+Na-2H]-	841.72667	288.8
[M]+	820.75145	311.3
[M]-	820.75255	311.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.75928

309.4

[M+Na]+

843.74122

313.4

[M-H]-

819.74472

294.2

[M+NH4]+

838.78582

317.8

[M+K]+

859.71516

321.9

[M+H-H2O]+

803.74926

310.5

[M+HCOO]-

865.75020

302.9

[M+CH3COO]-

879.76585

307.0

[M+Na-2H]-

841.72667

288.8

[M]+

820.75145

311.3

[M]-

820.75255

311.3

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

Tg(a-25:0/16:0/8:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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