PubChemLite - Tg(a-21:0/i-15:0/8:0)[rac] (C47H90O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC(C)C

InChI

InChI=1S/C47H90O6/c1-6-8-9-25-32-37-45(48)51-40-44(53-47(50)39-34-29-24-20-16-17-21-26-30-35-42(3)4)41-52-46(49)38-33-28-23-19-15-13-11-10-12-14-18-22-27-31-36-43(5)7-2/h42-44H,6-41H2,1-5H3/t43?,44-/m1/s1

InChIKey

UATXDMUZIWUKEB-JXDVSCHGSA-N

Compound name

[(2R)-2-(13-methyltetradecanoyloxy)-3-octanoyloxypropyl] 18-methylicosanoate

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]+	751.68105	300.1
[M+Na]+	773.66299	299.3
[M+NH4]+	768.70759	304.1
[M+K]+	789.63693	301.7
[M-H]-	749.66649	286.2
[M+Na-2H]-	771.64844	296.4
[M]+	750.67322	297.1
[M]-	750.67432	297.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.68105

300.1

[M+Na]+

773.66299

299.3

[M+NH4]+

768.70759

304.1

[M+K]+

789.63693

301.7

[M-H]-

749.66649

286.2

[M+Na-2H]-

771.64844

296.4

[M]+

750.67322

297.1

[M]-

750.67432

297.1

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

Tg(a-21:0/i-15:0/8:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe