PubChemLite - Tg(10:0/18:0/i-14:0) (C45H86O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCC(C)C

InChI

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

InChIKey

SCILWAGHBHJGOX-WBCKFURZSA-N

Compound name

[(2S)-1-decanoyloxy-3-(12-methyltridecanoyloxy)propan-2-yl] octadecanoate

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]+	723.64974	287.3
[M+Na]+	745.63168	292.5
[M-H]-	721.63518	274.7
[M+NH4]+	740.67628	295.8
[M+K]+	761.60562	298.1
[M+H-H2O]+	705.63972	289.1
[M+HCOO]-	767.64066	283.5
[M+CH3COO]-	781.65631	289.2
[M+Na-2H]-	743.61713	269.4
[M]+	722.64191	288.7
[M]-	722.64301	288.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.64974

287.3

[M+Na]+

745.63168

292.5

[M-H]-

721.63518

274.7

[M+NH4]+

740.67628

295.8

[M+K]+

761.60562

298.1

[M+H-H2O]+

705.63972

289.1

[M+HCOO]-

767.64066

283.5

[M+CH3COO]-

781.65631

289.2

[M+Na-2H]-

743.61713

269.4

[M]+

722.64191

288.7

[M]-

722.64301

288.7

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

Tg(10:0/18:0/i-14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe