PubChemLite - Tg(a-25:0/a-25:0/i-24:0)[rac] (C77H150O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C77H150O6/c1-7-72(5)64-58-52-46-40-34-28-22-16-10-13-19-25-31-37-43-49-55-61-67-76(79)82-70-74(69-81-75(78)66-60-54-48-42-36-30-24-18-12-9-15-21-27-33-39-45-51-57-63-71(3)4)83-77(80)68-62-56-50-44-38-32-26-20-14-11-17-23-29-35-41-47-53-59-65-73(6)8-2/h71-74H,7-70H2,1-6H3/t72?,73?,74-/m0/s1

InChIKey

OCBSODQNKUCVLU-NFDRFVMRSA-N

Compound name

[(2S)-2-(22-methyltetracosanoyloxy)-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]+	1172.1505	376.3
[M+Na]+	1194.1324	377.8
[M-H]-	1170.1359	355.6
[M+NH4]+	1189.1770	388.4
[M+K]+	1210.1064	397.2
[M+H-H2O]+	1154.1405	376.9
[M+HCOO]-	1216.1414	356.9
[M+CH3COO]-	1230.1571	364.2
[M+Na-2H]-	1192.1179	349.3
[M]+	1171.1427	383.4
[M]-	1171.1437	383.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1172.1505

376.3

[M+Na]+

1194.1324

377.8

[M-H]-

1170.1359

355.6

[M+NH4]+

1189.1770

388.4

[M+K]+

1210.1064

397.2

[M+H-H2O]+

1154.1405

376.9

[M+HCOO]-

1216.1414

356.9

[M+CH3COO]-

1230.1571

364.2

[M+Na-2H]-

1192.1179

349.3

[M]+

1171.1427

383.4

[M]-

1171.1437

383.4

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/a-25:0/i-24:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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