Tg(a-25:0/i-20:0/i-24:0)[rac] (C72H140O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C72H140O6/c1-7-68(6)60-54-48-42-36-30-24-17-13-9-11-15-19-26-32-38-44-50-56-62-71(74)77-65-69(78-72(75)63-57-51-45-39-33-27-21-20-23-29-35-41-47-53-59-67(4)5)64-76-70(73)61-55-49-43-37-31-25-18-14-10-8-12-16-22-28-34-40-46-52-58-66(2)3/h66-69H,7-65H2,1-6H3/t68?,69-/m0/s1

InChIKey

ODEULODAYUNSHA-DLSSZJRNSA-N

Compound name

[(2S)-2-(18-methylnonadecanoyloxy)-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]+	1102.072276	363.7
[M+Na]+	1124.054218	365.9
[M-H]-	1100.057724	344.7
[M+NH4]+	1119.098823	375.7
[M+K]+	1140.028158	383.4
[M+H-H2O]+	1084.062260	364.7
[M+HCOO]-	1146.063201	345.9
[M+CH3COO]-	1160.078851	353.9
[M+Na-2H]-	1122.039666	338.1
[M]+	1101.06445142	369.6
[M]-	1101.06554858	369.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1102.072276

363.7

[M+Na]+

1124.054218

365.9

[M-H]-

1100.057724

344.7

[M+NH4]+

1119.098823

375.7

[M+K]+

1140.028158

383.4

[M+H-H2O]+

1084.062260

364.7

[M+HCOO]-

1146.063201

345.9

[M+CH3COO]-

1160.078851

353.9

[M+Na-2H]-

1122.039666

338.1

[M]+

1101.06445142

369.6

[M]-

1101.06554858

369.6

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/i-20:0/i-24:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe