PubChemLite - Tg 22:0_24:0

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C73H142O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h70H,4-69H2,1-3H3/t70-/m0/s1

InChIKey

VPCXERZGZNHNGT-YOCANWPGSA-N

Compound name

[(2S)-3-docosanoyloxy-2-tetracosanoyloxypropyl] tetracosanoate

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	369.5
[M+Na]+	1138.0699	369.8
[M-H]-	1114.0734	345.3
[M+NH4]+	1133.1145	376.6
[M+K]+	1154.0439	386.2
[M+H-H2O]+	1098.0780	368.4
[M+HCOO]-	1160.0789	358.4
[M+CH3COO]-	1174.0946	355.1
[M+Na-2H]-	1136.0554	341.3
[M]+	1115.0802	374.3
[M]-	1115.0812	374.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1116.0880

369.5

[M+Na]+

1138.0699

369.8

[M-H]-

1114.0734

345.3

[M+NH4]+

1133.1145

376.6

[M+K]+

1154.0439

386.2

[M+H-H2O]+

1098.0780

368.4

[M+HCOO]-

1160.0789

358.4

[M+CH3COO]-

1174.0946

355.1

[M+Na-2H]-

1136.0554

341.3

[M]+

1115.0802

374.3

[M]-

1115.0812

374.3

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

Tg 22:0_24:0_24:0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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