Tg(21:0/20:0/i-22:0) (C66H128O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C66H128O6/c1-5-7-9-11-13-15-17-19-21-23-25-29-33-37-41-45-49-53-57-64(67)70-60-63(72-66(69)59-55-51-47-43-39-35-31-24-22-20-18-16-14-12-10-8-6-2)61-71-65(68)58-54-50-46-42-38-34-30-27-26-28-32-36-40-44-48-52-56-62(3)4/h62-63H,5-61H2,1-4H3/t63-/m0/s1

InChIKey

ITYDECQBOINKRJ-VGRRCQLWSA-N

Compound name

[(2S)-3-henicosanoyloxy-2-icosanoyloxypropyl] 20-methylhenicosanoate

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]+	1017.978346	350.0
[M+Na]+	1039.960288	351.9
[M-H]-	1015.963794	329.9
[M+NH4]+	1035.004893	358.6
[M+K]+	1055.934228	366.0
[M+H-H2O]+	999.968330	350.1
[M+HCOO]-	1061.969271	338.8
[M+CH3COO]-	1075.984921	340.2
[M+Na-2H]-	1037.945736	324.7
[M]+	1016.97052142	353.8
[M]-	1016.97161858	353.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1017.978346

350.0

[M+Na]+

1039.960288

351.9

[M-H]-

1015.963794

329.9

[M+NH4]+

1035.004893

358.6

[M+K]+

1055.934228

366.0

[M+H-H2O]+

999.968330

350.1

[M+HCOO]-

1061.969271

338.8

[M+CH3COO]-

1075.984921

340.2

[M+Na-2H]-

1037.945736

324.7

[M]+

1016.97052142

353.8

[M]-

1016.97161858

353.8

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

Tg(21:0/20:0/i-22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe