PubChemLite - Tg(12:0/12:0/i-12:0) (C39H74O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H74O6/c1-5-7-9-11-13-15-17-22-26-30-37(40)43-33-36(45-39(42)32-28-24-18-16-14-12-10-8-6-2)34-44-38(41)31-27-23-20-19-21-25-29-35(3)4/h35-36H,5-34H2,1-4H3/t36-/m0/s1

InChIKey

KDENWKPKJWPXLT-BHVANESWSA-N

Compound name

[(2S)-2-dodecanoyloxy-3-(10-methylundecanoyloxy)propyl] dodecanoate

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	267.5
[M+Na]+	661.53772	273.6
[M-H]-	637.54122	257.1
[M+NH4]+	656.58232	276.0
[M+K]+	677.51166	276.9
[M+H-H2O]+	621.54576	269.9
[M+HCOO]-	683.54670	265.9
[M+CH3COO]-	697.56235	273.4
[M+Na-2H]-	659.52317	252.0
[M]+	638.54795	268.7
[M]-	638.54905	268.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.55578

267.5

[M+Na]+

661.53772

273.6

[M-H]-

637.54122

257.1

[M+NH4]+

656.58232

276.0

[M+K]+

677.51166

276.9

[M+H-H2O]+

621.54576

269.9

[M+HCOO]-

683.54670

265.9

[M+CH3COO]-

697.56235

273.4

[M+Na-2H]-

659.52317

252.0

[M]+

638.54795

268.7

[M]-

638.54905

268.7

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

Tg(12:0/12:0/i-12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe