PubChemLite - Tg(22:0/i-14:0/13:0) (C52H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C

InChI

InChI=1S/C52H100O6/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-32-36-40-44-51(54)57-47-49(46-56-50(53)43-39-35-31-26-16-14-12-10-8-6-2)58-52(55)45-41-37-33-29-28-30-34-38-42-48(3)4/h48-49H,5-47H2,1-4H3/t49-/m1/s1

InChIKey

VUDGFMXSYRMLKD-ANFMRNGASA-N

Compound name

[(2R)-2-(12-methyltridecanoyloxy)-3-tridecanoyloxypropyl] 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]+	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(22:0/i-14:0/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe