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

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

VHXSXYNEQAUAEP-DOGOYTCJSA-N

Compound name

[(2S)-1-(12-methyltetradecanoyloxy)-3-octanoyloxypropan-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	292.9
[M+Na]+	773.66299	298.3
[M-H]-	749.66649	281.2
[M+NH4]+	768.70759	303.0
[M+K]+	789.63693	305.3
[M+H-H2O]+	733.67103	295.1
[M+HCOO]-	795.67197	286.0
[M+CH3COO]-	809.68762	295.0
[M+Na-2H]-	771.64844	274.9
[M]+	750.67322	294.7
[M]-	750.67432	294.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.68105

292.9

[M+Na]+

773.66299

298.3

[M-H]-

749.66649

281.2

[M+NH4]+

768.70759

303.0

[M+K]+

789.63693

305.3

[M+H-H2O]+

733.67103

295.1

[M+HCOO]-

795.67197

286.0

[M+CH3COO]-

809.68762

295.0

[M+Na-2H]-

771.64844

274.9

[M]+

750.67322

294.7

[M]-

750.67432

294.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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