PubChemLite - Tg(19:0/i-22:0/22:0) (C66H128O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C66H128O6/c1-5-7-9-11-13-15-17-19-21-23-24-25-30-34-38-42-46-50-54-58-65(68)71-61-63(60-70-64(67)57-53-49-45-41-37-33-29-22-20-18-16-14-12-10-8-6-2)72-66(69)59-55-51-47-43-39-35-31-27-26-28-32-36-40-44-48-52-56-62(3)4/h62-63H,5-61H2,1-4H3/t63-/m1/s1

InChIKey

UQTARNUNNSNFER-AFLCPGBUSA-N

Compound name

[(2R)-2-(20-methylhenicosanoyloxy)-3-nonadecanoyloxypropyl] docosanoate

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	350.0
[M+Na]+	1039.9603	351.9
[M-H]-	1015.9638	329.9
[M+NH4]+	1035.0049	358.6
[M+K]+	1055.9342	366.0
[M+H-H2O]+	999.96833	350.1
[M+HCOO]-	1061.9693	338.8
[M+CH3COO]-	1075.9849	340.2
[M+Na-2H]-	1037.9457	324.7
[M]+	1016.9705	353.8
[M]-	1016.9716	353.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1017.9783

350.0

[M+Na]+

1039.9603

351.9

[M-H]-

1015.9638

329.9

[M+NH4]+

1035.0049

358.6

[M+K]+

1055.9342

366.0

[M+H-H2O]+

999.96833

350.1

[M+HCOO]-

1061.9693

338.8

[M+CH3COO]-

1075.9849

340.2

[M+Na-2H]-

1037.9457

324.7

[M]+

1016.9705

353.8

[M]-

1016.9716

353.8

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

Tg(19:0/i-22:0/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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