PubChemLite - Tg(8:0/i-19:0/13:0) (C43H82O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H82O6/c1-5-7-9-11-12-13-20-23-27-31-35-42(45)48-38-40(37-47-41(44)34-30-25-10-8-6-2)49-43(46)36-32-28-24-21-18-16-14-15-17-19-22-26-29-33-39(3)4/h39-40H,5-38H2,1-4H3/t40-/m0/s1

InChIKey

BNSVSXAFRLYYRM-FAIXQHPJSA-N

Compound name

[(2S)-1-octanoyloxy-3-tridecanoyloxypropan-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]+	695.61843	280.8
[M+Na]+	717.60037	286.3
[M-H]-	693.60387	268.9
[M+NH4]+	712.64497	289.3
[M+K]+	733.57431	291.1
[M+H-H2O]+	677.60841	282.8
[M+HCOO]-	739.60935	277.7
[M+CH3COO]-	753.62500	284.0
[M+Na-2H]-	715.58582	263.6
[M]+	694.61060	282.1
[M]-	694.61170	282.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.61843

280.8

[M+Na]+

717.60037

286.3

[M-H]-

693.60387

268.9

[M+NH4]+

712.64497

289.3

[M+K]+

733.57431

291.1

[M+H-H2O]+

677.60841

282.8

[M+HCOO]-

739.60935

277.7

[M+CH3COO]-

753.62500

284.0

[M+Na-2H]-

715.58582

263.6

[M]+

694.61060

282.1

[M]-

694.61170

282.1

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-19:0/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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