PubChemLite - Tg(17:0/i-13:0/i-19:0) (C52H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C

InChI

InChI=1S/C52H100O6/c1-6-7-8-9-10-11-12-13-16-19-22-27-32-37-42-50(53)56-45-49(58-52(55)44-39-34-29-24-26-31-36-41-48(4)5)46-57-51(54)43-38-33-28-23-20-17-14-15-18-21-25-30-35-40-47(2)3/h47-49H,6-46H2,1-5H3/t49-/m0/s1

InChIKey

BBLGIJKWSVGQKU-GGCSAXROSA-N

Compound name

[(2S)-3-heptadecanoyloxy-2-(11-methyldodecanoyloxy)propyl] 17-methyloctadecanoate

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	308.5
[M+Na]+	843.74122	313.1
[M-H]-	819.74472	294.9
[M+NH4]+	838.78582	318.6
[M+K]+	859.71516	322.1
[M+H-H2O]+	803.74926	310.3
[M+HCOO]-	865.75020	299.7
[M+CH3COO]-	879.76585	307.6
[M+Na-2H]-	841.72667	288.6
[M]+	820.75145	310.7
[M]-	820.75255	310.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.75928

308.5

[M+Na]+

843.74122

313.1

[M-H]-

819.74472

294.9

[M+NH4]+

838.78582

318.6

[M+K]+

859.71516

322.1

[M+H-H2O]+

803.74926

310.3

[M+HCOO]-

865.75020

299.7

[M+CH3COO]-

879.76585

307.6

[M+Na-2H]-

841.72667

288.6

[M]+

820.75145

310.7

[M]-

820.75255

310.7

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

Tg(17:0/i-13:0/i-19:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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