PubChemLite - Tg(8:0/i-22:0/i-12:0) (C45H86O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C45H86O6/c1-6-7-8-23-30-35-43(46)49-38-42(39-50-44(47)36-31-26-22-21-25-29-34-41(4)5)51-45(48)37-32-27-20-18-16-14-12-10-9-11-13-15-17-19-24-28-33-40(2)3/h40-42H,6-39H2,1-5H3/t42-/m0/s1

InChIKey

LDRQDQMBOCKRIL-WBCKFURZSA-N

Compound name

[(2S)-1-(10-methylundecanoyloxy)-3-octanoyloxypropan-2-yl] 20-methylhenicosanoate

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	286.5
[M+Na]+	745.63168	292.2
[M-H]-	721.63518	275.5
[M+NH4]+	740.67628	296.6
[M+K]+	761.60562	298.4
[M+H-H2O]+	705.63972	288.9
[M+HCOO]-	767.64066	280.3
[M+CH3COO]-	781.65631	289.8
[M+Na-2H]-	743.61713	269.3
[M]+	722.64191	288.2
[M]-	722.64301	288.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.64974

286.5

[M+Na]+

745.63168

292.2

[M-H]-

721.63518

275.5

[M+NH4]+

740.67628

296.6

[M+K]+

761.60562

298.4

[M+H-H2O]+

705.63972

288.9

[M+HCOO]-

767.64066

280.3

[M+CH3COO]-

781.65631

289.8

[M+Na-2H]-

743.61713

269.3

[M]+

722.64191

288.2

[M]-

722.64301

288.2

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

Tg(8:0/i-22:0/i-12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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