Tg(22:0/20:0/i-24:0) (C69H134O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C69H134O6/c1-5-7-9-11-13-15-17-19-21-23-24-29-32-36-40-44-48-52-56-60-67(70)73-63-66(75-69(72)62-58-54-50-46-42-38-34-27-22-20-18-16-14-12-10-8-6-2)64-74-68(71)61-57-53-49-45-41-37-33-30-26-25-28-31-35-39-43-47-51-55-59-65(3)4/h65-66H,5-64H2,1-4H3/t66-/m0/s1

InChIKey

FWRHPJNGSCDHJH-FGKSCKJQSA-N

Compound name

[(2S)-3-docosanoyloxy-2-icosanoyloxypropyl] 22-methyltricosanoate

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]+	1060.025376	358.1
[M+Na]+	1082.007318	359.6
[M-H]-	1058.010824	336.9
[M+NH4]+	1077.051923	366.8
[M+K]+	1097.981258	374.9
[M+H-H2O]+	1042.015360	357.9
[M+HCOO]-	1104.016301	345.9
[M+CH3COO]-	1118.031951	346.9
[M+Na-2H]-	1079.992766	331.8
[M]+	1059.01755142	362.5
[M]-	1059.01864858	362.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1060.025376

358.1

[M+Na]+

1082.007318

359.6

[M-H]-

1058.010824

336.9

[M+NH4]+

1077.051923

366.8

[M+K]+

1097.981258

374.9

[M+H-H2O]+

1042.015360

357.9

[M+HCOO]-

1104.016301

345.9

[M+CH3COO]-

1118.031951

346.9

[M+Na-2H]-

1079.992766

331.8

[M]+

1059.01755142

362.5

[M]-

1059.01864858

362.5

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

Tg(22:0/20:0/i-24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe