PubChemLite - Tg(a-13:0/a-13:0/i-14:0)[rac] (C43H82O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H82O6/c1-7-38(5)30-24-18-13-15-21-27-33-42(45)48-36-40(49-43(46)34-28-22-16-14-19-25-31-39(6)8-2)35-47-41(44)32-26-20-12-10-9-11-17-23-29-37(3)4/h37-40H,7-36H2,1-6H3/t38?,39?,40-/m1/s1

InChIKey

QMPABVNAHKXZDP-QJTYWPRCSA-N

Compound name

[(2R)-2,3-bis(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate

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	279.2
[M+Na]+	717.60037	285.7
[M-H]-	693.60387	270.4
[M+NH4]+	712.64497	290.9
[M+K]+	733.57431	291.7
[M+H-H2O]+	677.60841	282.4
[M+HCOO]-	739.60935	271.4
[M+CH3COO]-	753.62500	285.2
[M+Na-2H]-	715.58582	263.5
[M]+	694.61060	281.0
[M]-	694.61170	281.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.61843

279.2

[M+Na]+

717.60037

285.7

[M-H]-

693.60387

270.4

[M+NH4]+

712.64497

290.9

[M+K]+

733.57431

291.7

[M+H-H2O]+

677.60841

282.4

[M+HCOO]-

739.60935

271.4

[M+CH3COO]-

753.62500

285.2

[M+Na-2H]-

715.58582

263.5

[M]+

694.61060

281.0

[M]-

694.61170

281.0

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

Tg(a-13:0/a-13:0/i-14:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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