Tg(8:0/17:0/i-17:0) (C45H86O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H86O6/c1-5-7-9-11-12-13-14-15-16-19-23-26-30-34-38-45(48)51-42(39-49-43(46)36-32-27-10-8-6-2)40-50-44(47)37-33-29-25-22-20-17-18-21-24-28-31-35-41(3)4/h41-42H,5-40H2,1-4H3/t42-/m0/s1

InChIKey

CQOYDXRBDVAQQA-WBCKFURZSA-N

Compound name

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

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]+	723.649736	287.3
[M+Na]+	745.631678	292.5
[M-H]-	721.635184	274.7
[M+NH4]+	740.676283	295.8
[M+K]+	761.605618	298.1
[M+H-H2O]+	705.639720	289.1
[M+HCOO]-	767.640661	283.5
[M+CH3COO]-	781.656311	289.2
[M+Na-2H]-	743.617126	269.4
[M]+	722.64191142	288.7
[M]-	722.64300858	288.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.649736

287.3

[M+Na]+

745.631678

292.5

[M-H]-

721.635184

274.7

[M+NH4]+

740.676283

295.8

[M+K]+

761.605618

298.1

[M+H-H2O]+

705.639720

289.1

[M+HCOO]-

767.640661

283.5

[M+CH3COO]-

781.656311

289.2

[M+Na-2H]-

743.617126

269.4

[M]+

722.64191142

288.7

[M]-

722.64300858

288.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe