PubChemLite - Tg(21:0/i-21:0/i-21:0) (C66H128O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C66H128O6/c1-6-7-8-9-10-11-12-13-14-15-16-21-26-31-36-41-46-51-56-64(67)70-59-63(72-66(69)58-53-48-43-38-33-28-23-18-20-25-30-35-40-45-50-55-62(4)5)60-71-65(68)57-52-47-42-37-32-27-22-17-19-24-29-34-39-44-49-54-61(2)3/h61-63H,6-60H2,1-5H3/t63-/m0/s1

InChIKey

BITQSQZMPDOIMR-VGRRCQLWSA-N

Compound name

[(2S)-2,3-bis(19-methylicosanoyloxy)propyl] henicosanoate

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	349.0
[M+Na]+	1039.9603	351.5
[M-H]-	1015.9638	330.5
[M+NH4]+	1035.0049	359.2
[M+K]+	1055.9342	366.1
[M+H-H2O]+	999.96833	349.7
[M+HCOO]-	1061.9693	335.4
[M+CH3COO]-	1075.9849	340.6
[M+Na-2H]-	1037.9457	324.4
[M]+	1016.9705	353.2
[M]-	1016.9716	353.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1017.9783

349.0

[M+Na]+

1039.9603

351.5

[M-H]-

1015.9638

330.5

[M+NH4]+

1035.0049

359.2

[M+K]+

1055.9342

366.1

[M+H-H2O]+

999.96833

349.7

[M+HCOO]-

1061.9693

335.4

[M+CH3COO]-

1075.9849

340.6

[M+Na-2H]-

1037.9457

324.4

[M]+

1016.9705

353.2

[M]-

1016.9716

353.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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