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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C72H140O6/c1-6-8-9-10-11-12-13-14-15-16-17-22-29-34-39-44-49-54-59-64-72(75)78-69(66-77-71(74)63-58-53-48-43-38-33-28-24-23-25-30-35-40-45-50-55-60-67(3)4)65-76-70(73)62-57-52-47-42-37-32-27-21-19-18-20-26-31-36-41-46-51-56-61-68(5)7-2/h67-69H,6-66H2,1-5H3/t68?,69-/m1/s1

InChIKey

ADFOIUUPPFQJEB-KLJHSDABSA-N

Compound name

[(2R)-2-docosanoyloxy-3-(20-methylhenicosanoyloxy)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	364.9
[M+Na]+	1124.054218	366.5
[M-H]-	1100.057724	344.3
[M+NH4]+	1119.098823	375.3
[M+K]+	1140.028158	383.5
[M+H-H2O]+	1084.062260	365.2
[M+HCOO]-	1146.063201	349.4
[M+CH3COO]-	1160.078851	353.6
[M+Na-2H]-	1122.039666	338.5
[M]+	1101.06445142	370.4
[M]-	1101.06554858	370.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1102.072276

364.9

[M+Na]+

1124.054218

366.5

[M-H]-

1100.057724

344.3

[M+NH4]+

1119.098823

375.3

[M+K]+

1140.028158

383.5

[M+H-H2O]+

1084.062260

365.2

[M+HCOO]-

1146.063201

349.4

[M+CH3COO]-

1160.078851

353.6

[M+Na-2H]-

1122.039666

338.5

[M]+

1101.06445142

370.4

[M]-

1101.06554858

370.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe