PubChemLite - Tg(a-21:0/a-21:0/a-21:0)[rac] (C66H128O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC

InChI

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

InChIKey

VNMAGIDMBBVZHJ-UHFFFAOYSA-N

Compound name

2,3-bis(18-methylicosanoyloxy)propyl 18-methylicosanoate

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]+	1017.9783	347.9
[M+Na]+	1039.9603	350.9
[M-H]-	1015.9638	330.9
[M+NH4]+	1035.0049	359.8
[M+K]+	1055.9342	366.0
[M+H-H2O]+	999.96833	349.2
[M+HCOO]-	1061.9693	331.9
[M+CH3COO]-	1075.9849	340.9
[M+Na-2H]-	1037.9457	324.1
[M]+	1016.9705	352.5
[M]-	1016.9716	352.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1017.9783

347.9

[M+Na]+

1039.9603

350.9

[M-H]-

1015.9638

330.9

[M+NH4]+

1035.0049

359.8

[M+K]+

1055.9342

366.0

[M+H-H2O]+

999.96833

349.2

[M+HCOO]-

1061.9693

331.9

[M+CH3COO]-

1075.9849

340.9

[M+Na-2H]-

1037.9457

324.1

[M]+

1016.9705

352.5

[M]-

1016.9716

352.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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