PubChemLite - Tg(i-13:0/i-13:0/13:0) (C42H80O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C

InChI

InChI=1S/C42H80O6/c1-6-7-8-9-10-11-12-17-22-27-32-40(43)46-35-39(48-42(45)34-29-24-19-14-16-21-26-31-38(4)5)36-47-41(44)33-28-23-18-13-15-20-25-30-37(2)3/h37-39H,6-36H2,1-5H3/t39-/m1/s1

InChIKey

NASFDCZYXWAITA-LDLOPFEMSA-N

Compound name

[(2R)-2,3-bis(11-methyldodecanoyloxy)propyl] tridecanoate

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	276.8
[M+Na]+	703.58472	282.9
[M-H]-	679.58822	266.8
[M+NH4]+	698.62932	286.9
[M+K]+	719.55866	287.9
[M+H-H2O]+	663.59276	279.5
[M+HCOO]-	725.59370	271.7
[M+CH3COO]-	739.60935	282.0
[M+Na-2H]-	701.57017	260.7
[M]+	680.59495	278.3
[M]-	680.59605	278.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.60278

276.8

[M+Na]+

703.58472

282.9

[M-H]-

679.58822

266.8

[M+NH4]+

698.62932

286.9

[M+K]+

719.55866

287.9

[M+H-H2O]+

663.59276

279.5

[M+HCOO]-

725.59370

271.7

[M+CH3COO]-

739.60935

282.0

[M+Na-2H]-

701.57017

260.7

[M]+

680.59495

278.3

[M]-

680.59605

278.3

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

Tg(i-13:0/i-13:0/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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