Tg(8:0/20:0/i-17:0) (C48H92O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C48H92O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-22-26-29-33-37-41-48(51)54-45(42-52-46(49)39-35-30-10-8-6-2)43-53-47(50)40-36-32-28-25-23-20-21-24-27-31-34-38-44(3)4/h44-45H,5-43H2,1-4H3/t45-/m0/s1

InChIKey

JACHDHONNDIQLY-GWHBCOKCSA-N

Compound name

[(2S)-1-(15-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] icosanoate

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]+	765.696676	296.9
[M+Na]+	787.678618	301.6
[M-H]-	763.682124	283.2
[M+NH4]+	782.723223	305.3
[M+K]+	803.652558	308.5
[M+H-H2O]+	747.686660	298.4
[M+HCOO]-	809.687601	291.9
[M+CH3COO]-	823.703251	296.9
[M+Na-2H]-	785.664066	277.8
[M]+	764.68885142	298.5
[M]-	764.68994858	298.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.696676

296.9

[M+Na]+

787.678618

301.6

[M-H]-

763.682124

283.2

[M+NH4]+

782.723223

305.3

[M+K]+

803.652558

308.5

[M+H-H2O]+

747.686660

298.4

[M+HCOO]-

809.687601

291.9

[M+CH3COO]-

823.703251

296.9

[M+Na-2H]-

785.664066

277.8

[M]+

764.68885142

298.5

[M]-

764.68994858

298.5

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

Tg(8:0/20:0/i-17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe