PubChemLite - Tg(i-22:0/i-22:0/i-24:0) (C71H138O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C71H138O6/c1-65(2)57-51-45-39-33-27-21-15-9-7-8-10-18-24-30-36-42-48-54-60-69(72)75-63-68(77-71(74)62-56-50-44-38-32-26-20-14-12-17-23-29-35-41-47-53-59-67(5)6)64-76-70(73)61-55-49-43-37-31-25-19-13-11-16-22-28-34-40-46-52-58-66(3)4/h65-68H,7-64H2,1-6H3/t68-/m0/s1

InChIKey

AUCJQKGLFVYVPU-JCXMEWFRSA-N

Compound name

[(2S)-2,3-bis(20-methylhenicosanoyloxy)propyl] 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]+	1088.0566	361.2
[M+Na]+	1110.0385	363.5
[M-H]-	1086.0420	342.5
[M+NH4]+	1105.0831	373.1
[M+K]+	1126.0125	380.6
[M+H-H2O]+	1070.0466	362.1
[M+HCOO]-	1132.0475	343.6
[M+CH3COO]-	1146.0632	351.8
[M+Na-2H]-	1108.0240	335.8
[M]+	1087.0488	366.8
[M]-	1087.0498	366.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1088.0566

361.2

[M+Na]+

1110.0385

363.5

[M-H]-

1086.0420

342.5

[M+NH4]+

1105.0831

373.1

[M+K]+

1126.0125

380.6

[M+H-H2O]+

1070.0466

362.1

[M+HCOO]-

1132.0475

343.6

[M+CH3COO]-

1146.0632

351.8

[M+Na-2H]-

1108.0240

335.8

[M]+

1087.0488

366.8

[M]-

1087.0498

366.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe