PubChemLite - Tg(a-25:0/a-21:0/i-24:0)[rac] (C73H142O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C73H142O6/c1-7-68(5)60-54-48-42-36-30-24-18-14-10-12-16-20-27-33-39-45-51-57-63-72(75)78-66-70(79-73(76)64-58-52-46-40-34-28-22-21-25-31-37-43-49-55-61-69(6)8-2)65-77-71(74)62-56-50-44-38-32-26-19-15-11-9-13-17-23-29-35-41-47-53-59-67(3)4/h67-70H,7-66H2,1-6H3/t68?,69?,70-/m0/s1

InChIKey

BFCZJOHSQFDYBN-BQSRNAKPSA-N

Compound name

[(2S)-2-(18-methylicosanoyloxy)-3-(22-methyltricosanoyloxy)propyl] 22-methyltetracosanoate

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]+	1116.0880	366.3
[M+Na]+	1138.0699	368.3
[M-H]-	1114.0734	346.9
[M+NH4]+	1133.1145	378.3
[M+K]+	1154.0439	386.2
[M+H-H2O]+	1098.0780	367.2
[M+HCOO]-	1160.0789	348.1
[M+CH3COO]-	1174.0946	356.0
[M+Na-2H]-	1136.0554	340.4
[M]+	1115.0802	372.4
[M]-	1115.0812	372.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1116.0880

366.3

[M+Na]+

1138.0699

368.3

[M-H]-

1114.0734

346.9

[M+NH4]+

1133.1145

378.3

[M+K]+

1154.0439

386.2

[M+H-H2O]+

1098.0780

367.2

[M+HCOO]-

1160.0789

348.1

[M+CH3COO]-

1174.0946

356.0

[M+Na-2H]-

1136.0554

340.4

[M]+

1115.0802

372.4

[M]-

1115.0812

372.4

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

Tg(a-25:0/a-21:0/i-24:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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