PubChemLite - Tg(12:0/a-15:0/a-13:0)[rac] (C43H82O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H82O6/c1-6-9-10-11-12-13-17-23-28-33-41(44)47-36-40(37-48-42(45)34-29-24-20-19-22-27-32-39(5)8-3)49-43(46)35-30-25-18-15-14-16-21-26-31-38(4)7-2/h38-40H,6-37H2,1-5H3/t38?,39?,40-/m0/s1

InChIKey

IYPIVQYASQXZBH-FFXSEXPZSA-N

Compound name

[(2S)-1-dodecanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] 12-methyltetradecanoate

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	280.0
[M+Na]+	717.60037	286.0
[M-H]-	693.60387	269.8
[M+NH4]+	712.64497	290.1
[M+K]+	733.57431	291.5
[M+H-H2O]+	677.60841	282.6
[M+HCOO]-	739.60935	274.6
[M+CH3COO]-	753.62500	284.6
[M+Na-2H]-	715.58582	263.6
[M]+	694.61060	281.6
[M]-	694.61170	281.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.61843

280.0

[M+Na]+

717.60037

286.0

[M-H]-

693.60387

269.8

[M+NH4]+

712.64497

290.1

[M+K]+

733.57431

291.5

[M+H-H2O]+

677.60841

282.6

[M+HCOO]-

739.60935

274.6

[M+CH3COO]-

753.62500

284.6

[M+Na-2H]-

715.58582

263.6

[M]+

694.61060

281.6

[M]-

694.61170

281.6

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

Tg(12:0/a-15:0/a-13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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