Tg(i-20:0/i-22:0/a-21:0)[rac] (C66H128O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C66H128O6/c1-7-62(6)54-48-42-36-30-24-18-13-15-20-26-32-38-44-50-56-65(68)71-59-63(58-70-64(67)55-49-43-37-31-25-19-14-12-17-23-29-35-41-47-53-61(4)5)72-66(69)57-51-45-39-33-27-21-11-9-8-10-16-22-28-34-40-46-52-60(2)3/h60-63H,7-59H2,1-6H3/t62?,63-/m0/s1

InChIKey

PSQBVPHMIHEDIH-QVWZQYPBSA-N

Compound name

[(2S)-1-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] 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	347.9
[M+Na]+	1039.960288	350.9
[M-H]-	1015.963794	330.9
[M+NH4]+	1035.004893	359.8
[M+K]+	1055.934228	366.0
[M+H-H2O]+	999.968330	349.2
[M+HCOO]-	1061.969271	331.9
[M+CH3COO]-	1075.984921	340.9
[M+Na-2H]-	1037.945736	324.1
[M]+	1016.97052142	352.5
[M]-	1016.97161858	352.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1017.978346

347.9

[M+Na]+

1039.960288

350.9

[M-H]-

1015.963794

330.9

[M+NH4]+

1035.004893

359.8

[M+K]+

1055.934228

366.0

[M+H-H2O]+

999.968330

349.2

[M+HCOO]-

1061.969271

331.9

[M+CH3COO]-

1075.984921

340.9

[M+Na-2H]-

1037.945736

324.1

[M]+

1016.97052142

352.5

[M]-

1016.97161858

352.5

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

Tg(i-20:0/i-22:0/a-21:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe