PubChemLite - Tg(8:0/21:0/18:0) (C50H96O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H96O6/c1-4-7-10-13-15-17-19-21-23-24-25-27-29-31-33-35-38-41-44-50(53)56-47(45-54-48(51)42-39-36-12-9-6-3)46-55-49(52)43-40-37-34-32-30-28-26-22-20-18-16-14-11-8-5-2/h47H,4-46H2,1-3H3/t47-/m0/s1

InChIKey

PBAAGYICHNQPTL-MFERNQICSA-N

Compound name

[(2S)-1-octadecanoyloxy-3-octanoyloxypropan-2-yl] henicosanoate

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]+	793.72798	303.9
[M+Na]+	815.70992	307.7
[M-H]-	791.71342	287.9
[M+NH4]+	810.75452	310.7
[M+K]+	831.68386	314.9
[M+H-H2O]+	775.71796	304.6
[M+HCOO]-	837.71890	300.6
[M+CH3COO]-	851.73455	301.5
[M+Na-2H]-	813.69537	283.3
[M]+	792.72015	305.3
[M]-	792.72125	305.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.72798

303.9

[M+Na]+

815.70992

307.7

[M-H]-

791.71342

287.9

[M+NH4]+

810.75452

310.7

[M+K]+

831.68386

314.9

[M+H-H2O]+

775.71796

304.6

[M+HCOO]-

837.71890

300.6

[M+CH3COO]-

851.73455

301.5

[M+Na-2H]-

813.69537

283.3

[M]+

792.72015

305.3

[M]-

792.72125

305.3

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

Tg(8:0/21:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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