PubChemLite - Tg(8:0/a-21:0/13:0)[rac] (C45H86O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C45H86O6/c1-5-8-10-12-13-14-22-25-29-33-37-44(47)50-40-42(39-49-43(46)36-32-27-11-9-6-2)51-45(48)38-34-30-26-23-20-18-16-15-17-19-21-24-28-31-35-41(4)7-3/h41-42H,5-40H2,1-4H3/t41?,42-/m0/s1

InChIKey

BAKVNDRVOQRRKU-QWRJABQPSA-N

Compound name

[(2S)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate

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(8:0/a-21:0/13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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