PubChemLite - Tg(a-13:0/a-17:0/i-19:0)[rac] (C52H100O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC

InChI

InChI=1S/C52H100O6/c1-7-47(5)39-33-27-21-17-14-15-19-23-31-37-43-52(55)58-49(45-57-51(54)42-36-30-25-24-28-34-40-48(6)8-2)44-56-50(53)41-35-29-22-18-13-11-9-10-12-16-20-26-32-38-46(3)4/h46-49H,7-45H2,1-6H3/t47?,48?,49-/m1/s1

InChIKey

CCBVQRIFRLMPAQ-WNGNZBQBSA-N

Compound name

[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)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	307.6
[M+Na]+	843.74122	312.6
[M-H]-	819.74472	295.5
[M+NH4]+	838.78582	319.2
[M+K]+	859.71516	322.2
[M+H-H2O]+	803.74926	309.9
[M+HCOO]-	865.75020	296.4
[M+CH3COO]-	879.76585	308.1
[M+Na-2H]-	841.72667	288.4
[M]+	820.75145	310.1
[M]-	820.75255	310.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.75928

307.6

[M+Na]+

843.74122

312.6

[M-H]-

819.74472

295.5

[M+NH4]+

838.78582

319.2

[M+K]+

859.71516

322.2

[M+H-H2O]+

803.74926

309.9

[M+HCOO]-

865.75020

296.4

[M+CH3COO]-

879.76585

308.1

[M+Na-2H]-

841.72667

288.4

[M]+

820.75145

310.1

[M]-

820.75255

310.1

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

Tg(a-13:0/a-17:0/i-19:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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