PubChemLite - Tg(8:0/a-21:0/i-14:0)[rac] (C46H88O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H88O6/c1-6-8-9-24-31-36-44(47)50-39-43(40-51-45(48)37-32-27-22-19-18-20-25-29-34-41(3)4)52-46(49)38-33-28-23-17-15-13-11-10-12-14-16-21-26-30-35-42(5)7-2/h41-43H,6-40H2,1-5H3/t42?,43-/m0/s1

InChIKey

KCXKGNKUGHSLND-ZZLFMUNJSA-N

Compound name

[(2S)-1-(12-methyltridecanoyloxy)-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]+	737.66538	296.8
[M+Na]+	759.64732	296.1
[M+NH4]+	754.69192	300.9
[M+K]+	775.62126	298.4
[M-H]-	735.65082	283.3
[M+Na-2H]-	757.63277	293.5
[M]+	736.65755	293.9
[M]-	736.65865	293.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.66538

296.8

[M+Na]+

759.64732

296.1

[M+NH4]+

754.69192

300.9

[M+K]+

775.62126

298.4

[M-H]-

735.65082

283.3

[M+Na-2H]-

757.63277

293.5

[M]+

736.65755

293.9

[M]-

736.65865

293.9

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/i-14:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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