PubChemLite - Tg(i-12:0/i-22:0/i-15:0) (C52H100O6)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C

InChI

InChI=1S/C52H100O6/c1-46(2)38-32-26-20-16-13-11-9-7-8-10-12-14-18-23-31-37-43-52(55)58-49(45-57-51(54)42-36-30-25-24-28-34-40-48(5)6)44-56-50(53)41-35-29-22-19-15-17-21-27-33-39-47(3)4/h46-49H,7-45H2,1-6H3/t49-/m1/s1

InChIKey

ZQOKQUQIEXVWEF-ANFMRNGASA-N

Compound name

[(2R)-1-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate

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(i-12:0/i-22:0/i-15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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