PubChemLite - Tg(21:0/13:0/i-14:0) (C51H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC

InChI

InChI=1S/C51H98O6/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-30-34-38-42-49(52)55-45-48(57-51(54)44-40-36-32-25-16-14-12-10-8-6-2)46-56-50(53)43-39-35-31-28-27-29-33-37-41-47(3)4/h47-48H,5-46H2,1-4H3/t48-/m0/s1

InChIKey

ZSMOVYVSMMRSCP-DYVQZXGMSA-N

Compound name

[(2S)-3-(12-methyltridecanoyloxy)-2-tridecanoyloxypropyl] henicosanoate

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]+	807.74358	306.3
[M+Na]+	829.72552	310.5
[M-H]-	805.72902	291.5
[M+NH4]+	824.77012	314.7
[M+K]+	845.69946	318.6
[M+H-H2O]+	789.73356	307.5
[M+HCOO]-	851.73450	300.2
[M+CH3COO]-	865.75015	304.5
[M+Na-2H]-	827.71097	286.0
[M]+	806.73575	308.1
[M]-	806.73685	308.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.74358

306.3

[M+Na]+

829.72552

310.5

[M-H]-

805.72902

291.5

[M+NH4]+

824.77012

314.7

[M+K]+

845.69946

318.6

[M+H-H2O]+

789.73356

307.5

[M+HCOO]-

851.73450

300.2

[M+CH3COO]-

865.75015

304.5

[M+Na-2H]-

827.71097

286.0

[M]+

806.73575

308.1

[M]-

806.73685

308.1

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

Tg(21:0/13:0/i-14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe