PubChemLite - Tg(21:0/22:0/a-25:0)[rac] (C71H138O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C71H138O6/c1-5-8-10-12-14-16-18-20-22-24-26-32-36-40-44-48-52-56-60-64-71(74)77-68(65-75-69(72)62-58-54-50-46-42-38-34-30-25-23-21-19-17-15-13-11-9-6-2)66-76-70(73)63-59-55-51-47-43-39-35-31-28-27-29-33-37-41-45-49-53-57-61-67(4)7-3/h67-68H,5-66H2,1-4H3/t67?,68-/m0/s1

InChIKey

VPQGMDJXZTYIMM-GUYGPCHJSA-N

Compound name

[(2S)-2-docosanoyloxy-3-henicosanoyloxypropyl] 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]+	1088.0566	363.4
[M+Na]+	1110.0385	364.6
[M-H]-	1086.0420	341.5
[M+NH4]+	1105.0831	372.1
[M+K]+	1126.0125	380.7
[M+H-H2O]+	1070.0466	363.1
[M+HCOO]-	1132.0475	350.5
[M+CH3COO]-	1146.0632	351.2
[M+Na-2H]-	1108.0240	336.5
[M]+	1087.0488	368.2
[M]-	1087.0498	368.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1088.0566

363.4

[M+Na]+

1110.0385

364.6

[M-H]-

1086.0420

341.5

[M+NH4]+

1105.0831

372.1

[M+K]+

1126.0125

380.7

[M+H-H2O]+

1070.0466

363.1

[M+HCOO]-

1132.0475

350.5

[M+CH3COO]-

1146.0632

351.2

[M+Na-2H]-

1108.0240

336.5

[M]+

1087.0488

368.2

[M]-

1087.0498

368.2

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

Tg(21:0/22:0/a-25:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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