Tg(10:0/i-19:0/a-13:0)[rac] (C45H86O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C45H86O6/c1-6-8-9-10-18-25-30-35-43(46)49-38-42(39-50-44(47)36-31-26-22-21-24-29-34-41(5)7-2)51-45(48)37-32-27-20-17-15-13-11-12-14-16-19-23-28-33-40(3)4/h40-42H,6-39H2,1-5H3/t41?,42-/m0/s1

InChIKey

JRJLJSIEYBFUSI-QWRJABQPSA-N

Compound name

[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] 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]+	723.649736	286.5
[M+Na]+	745.631678	292.2
[M-H]-	721.635184	275.5
[M+NH4]+	740.676283	296.6
[M+K]+	761.605618	298.4
[M+H-H2O]+	705.639720	288.9
[M+HCOO]-	767.640661	280.3
[M+CH3COO]-	781.656311	289.8
[M+Na-2H]-	743.617126	269.3
[M]+	722.64191142	288.2
[M]-	722.64300858	288.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.649736

286.5

[M+Na]+

745.631678

292.2

[M-H]-

721.635184

275.5

[M+NH4]+

740.676283

296.6

[M+K]+

761.605618

298.4

[M+H-H2O]+

705.639720

288.9

[M+HCOO]-

767.640661

280.3

[M+CH3COO]-

781.656311

289.8

[M+Na-2H]-

743.617126

269.3

[M]+

722.64191142

288.2

[M]-

722.64300858

288.2

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

Tg(10:0/i-19:0/a-13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe