Tg(22:0/22:0/a-25:0)[rac] (C72H140O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C72H140O6/c1-5-8-10-12-14-16-18-20-22-24-26-31-35-39-43-47-51-55-59-63-70(73)76-66-69(78-72(75)65-61-57-53-49-45-41-37-33-27-25-23-21-19-17-15-13-11-9-6-2)67-77-71(74)64-60-56-52-48-44-40-36-32-29-28-30-34-38-42-46-50-54-58-62-68(4)7-3/h68-69H,5-67H2,1-4H3/t68?,69-/m1/s1

InChIKey

HXGFRJUKTGCLHP-KLJHSDABSA-N

Compound name

[(2R)-2,3-di(docosanoyloxy)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]+	1102.072276	366.0
[M+Na]+	1124.054218	367.0
[M-H]-	1100.057724	343.8
[M+NH4]+	1119.098823	374.7
[M+K]+	1140.028158	383.5
[M+H-H2O]+	1084.062260	365.6
[M+HCOO]-	1146.063201	352.8
[M+CH3COO]-	1160.078851	353.3
[M+Na-2H]-	1122.039666	338.8
[M]+	1101.06445142	371.0
[M]-	1101.06554858	371.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1102.072276

366.0

[M+Na]+

1124.054218

367.0

[M-H]-

1100.057724

343.8

[M+NH4]+

1119.098823

374.7

[M+K]+

1140.028158

383.5

[M+H-H2O]+

1084.062260

365.6

[M+HCOO]-

1146.063201

352.8

[M+CH3COO]-

1160.078851

353.3

[M+Na-2H]-

1122.039666

338.8

[M]+

1101.06445142

371.0

[M]-

1101.06554858

371.0

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

Tg(22:0/22:0/a-25:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe