PubChemLite - Tg(8:0/i-13:0/a-15:0)[rac] (C39H74O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCC(C)C

InChI

InChI=1S/C39H74O6/c1-6-8-9-17-24-29-37(40)43-32-36(45-39(42)31-26-21-16-12-13-18-22-27-34(3)4)33-44-38(41)30-25-20-15-11-10-14-19-23-28-35(5)7-2/h34-36H,6-33H2,1-5H3/t35?,36-/m0/s1

InChIKey

PJVXYPBSRQZZBD-UHBYFKDRSA-N

Compound name

[(2S)-2-(11-methyldodecanoyloxy)-3-octanoyloxypropyl] 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]+	639.55578	266.8
[M+Na]+	661.53772	273.5
[M-H]-	637.54122	258.0
[M+NH4]+	656.58232	276.9
[M+K]+	677.51166	277.2
[M+H-H2O]+	621.54576	269.8
[M+HCOO]-	683.54670	262.9
[M+CH3COO]-	697.56235	274.0
[M+Na-2H]-	659.52317	252.0
[M]+	638.54795	268.2
[M]-	638.54905	268.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.55578

266.8

[M+Na]+

661.53772

273.5

[M-H]-

637.54122

258.0

[M+NH4]+

656.58232

276.9

[M+K]+

677.51166

277.2

[M+H-H2O]+

621.54576

269.8

[M+HCOO]-

683.54670

262.9

[M+CH3COO]-

697.56235

274.0

[M+Na-2H]-

659.52317

252.0

[M]+

638.54795

268.2

[M]-

638.54905

268.2

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-13:0/a-15:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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