PubChemLite - Tg(12:0/14:0/13:0) (C42H80O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H80O6/c1-4-7-10-13-16-19-21-24-27-30-33-36-42(45)48-39(37-46-40(43)34-31-28-25-22-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3/t39-/m0/s1

InChIKey

HLLXYXCVUDXEIB-KDXMTYKHSA-N

Compound name

[(2S)-1-dodecanoyloxy-3-tridecanoyloxypropan-2-yl] tetradecanoate

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]+	681.60278	278.1
[M+Na]+	703.58472	283.2
[M-H]-	679.58822	265.1
[M+NH4]+	698.62932	285.0
[M+K]+	719.55866	287.2
[M+H-H2O]+	663.59276	279.6
[M+HCOO]-	725.59370	277.8
[M+CH3COO]-	739.60935	280.7
[M+Na-2H]-	701.57017	260.7
[M]+	680.59495	279.2
[M]-	680.59605	279.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.60278

278.1

[M+Na]+

703.58472

283.2

[M-H]-

679.58822

265.1

[M+NH4]+

698.62932

285.0

[M+K]+

719.55866

287.2

[M+H-H2O]+

663.59276

279.6

[M+HCOO]-

725.59370

277.8

[M+CH3COO]-

739.60935

280.7

[M+Na-2H]-

701.57017

260.7

[M]+

680.59495

279.2

[M]-

680.59605

279.2

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

Tg(12:0/14:0/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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