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

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C66H128O6/c1-6-7-8-9-10-11-12-13-14-15-22-28-33-38-43-48-53-58-66(69)72-63(60-71-65(68)57-52-47-42-37-32-27-23-18-20-25-30-35-40-45-50-55-62(4)5)59-70-64(67)56-51-46-41-36-31-26-21-17-16-19-24-29-34-39-44-49-54-61(2)3/h61-63H,6-60H2,1-5H3/t63-/m1/s1

InChIKey

XQJTVUUFRJRQEL-AFLCPGBUSA-N

Compound name

[(2R)-2-icosanoyloxy-3-(19-methylicosanoyloxy)propyl] 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	349.0
[M+Na]+	1039.960288	351.5
[M-H]-	1015.963794	330.5
[M+NH4]+	1035.004893	359.2
[M+K]+	1055.934228	366.1
[M+H-H2O]+	999.968330	349.7
[M+HCOO]-	1061.969271	335.4
[M+CH3COO]-	1075.984921	340.6
[M+Na-2H]-	1037.945736	324.4
[M]+	1016.97052142	353.2
[M]-	1016.97161858	353.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1017.978346

349.0

[M+Na]+

1039.960288

351.5

[M-H]-

1015.963794

330.5

[M+NH4]+

1035.004893

359.2

[M+K]+

1055.934228

366.1

[M+H-H2O]+

999.968330

349.7

[M+HCOO]-

1061.969271

335.4

[M+CH3COO]-

1075.984921

340.6

[M+Na-2H]-

1037.945736

324.4

[M]+

1016.97052142

353.2

[M]-

1016.97161858

353.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe