PubChemLite - Tg(a-13:0/a-13:0/i-17:0)[rac] (C46H88O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC

InChI

InChI=1S/C46H88O6/c1-7-41(5)33-27-21-16-18-24-30-36-45(48)51-39-43(52-46(49)37-31-25-19-17-22-28-34-42(6)8-2)38-50-44(47)35-29-23-15-13-11-9-10-12-14-20-26-32-40(3)4/h40-43H,7-39H2,1-6H3/t41?,42?,43-/m1/s1

InChIKey

DHOLJDQBZLSMSO-RPOUZCTQSA-N

Compound name

[(2R)-2,3-bis(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate

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	288.8
[M+Na]+	759.64732	294.9
[M-H]-	735.65082	279.0
[M+NH4]+	754.69192	300.5
[M+K]+	775.62126	302.1
[M+H-H2O]+	719.65536	291.8
[M+HCOO]-	781.65630	279.9
[M+CH3COO]-	795.67195	293.0
[M+Na-2H]-	757.63277	272.0
[M]+	736.65755	290.9
[M]-	736.65865	290.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.66538

288.8

[M+Na]+

759.64732

294.9

[M-H]-

735.65082

279.0

[M+NH4]+

754.69192

300.5

[M+K]+

775.62126

302.1

[M+H-H2O]+

719.65536

291.8

[M+HCOO]-

781.65630

279.9

[M+CH3COO]-

795.67195

293.0

[M+Na-2H]-

757.63277

272.0

[M]+

736.65755

290.9

[M]-

736.65865

290.9

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

Tg(a-13:0/a-13:0/i-17:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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