PubChemLite - Tg(10:0/a-21:0/a-13:0)[rac] (C47H90O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C47H90O6/c1-6-9-10-11-20-27-32-37-45(48)51-40-44(41-52-46(49)38-33-28-24-23-26-31-36-43(5)8-3)53-47(50)39-34-29-22-19-17-15-13-12-14-16-18-21-25-30-35-42(4)7-2/h42-44H,6-41H2,1-5H3/t42?,43?,44-/m0/s1

InChIKey

CSMKSUNCLXSNPW-DOGOYTCJSA-N

Compound name

[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] 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(10:0/a-21:0/a-13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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