PubChemLite - Tg(13:0/12:0/17:0) (C45H86O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C45H86O6/c1-4-7-10-13-16-19-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-25-18-15-12-9-6-3)40-49-43(46)37-34-31-28-26-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3/t42-/m0/s1

InChIKey

LCUJJPMLKRRDPF-WBCKFURZSA-N

Compound name

[(2S)-2-dodecanoyloxy-3-tridecanoyloxypropyl] 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]+	723.64974	288.0
[M+Na]+	745.63168	292.6
[M-H]-	721.63518	273.8
[M+NH4]+	740.67628	294.8
[M+K]+	761.60562	297.7
[M+H-H2O]+	705.63972	289.1
[M+HCOO]-	767.64066	286.5
[M+CH3COO]-	781.65631	288.6
[M+Na-2H]-	743.61713	269.3
[M]+	722.64191	289.1
[M]-	722.64301	289.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.64974

288.0

[M+Na]+

745.63168

292.6

[M-H]-

721.63518

273.8

[M+NH4]+

740.67628

294.8

[M+K]+

761.60562

297.7

[M+H-H2O]+

705.63972

289.1

[M+HCOO]-

767.64066

286.5

[M+CH3COO]-

781.65631

288.6

[M+Na-2H]-

743.61713

269.3

[M]+

722.64191

289.1

[M]-

722.64301

289.1

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

Tg(13:0/12:0/17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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