Tg(a-25:0/a-25:0/i-22:0)[rac] (C75H146O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C75H146O6/c1-7-70(5)62-56-50-44-38-32-26-20-13-9-11-15-22-28-34-40-46-52-58-64-73(76)79-67-72(68-80-74(77)65-59-53-47-41-35-29-23-18-17-19-25-31-37-43-49-55-61-69(3)4)81-75(78)66-60-54-48-42-36-30-24-16-12-10-14-21-27-33-39-45-51-57-63-71(6)8-2/h69-72H,7-68H2,1-6H3/t70?,71?,72-/m0/s1

InChIKey

WCKBXVNZLBCMRW-APEQTPOJSA-N

Compound name

[(2S)-3-(20-methylhenicosanoyloxy)-2-(22-methyltetracosanoyloxy)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]+	1144.119176	371.3
[M+Na]+	1166.101118	373.1
[M-H]-	1142.104624	351.3
[M+NH4]+	1161.145723	383.4
[M+K]+	1182.075058	391.7
[M+H-H2O]+	1126.109160	372.1
[M+HCOO]-	1188.110101	352.5
[M+CH3COO]-	1202.125751	360.1
[M+Na-2H]-	1164.086566	344.9
[M]+	1143.11135142	377.9
[M]-	1143.11244858	377.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1144.119176

371.3

[M+Na]+

1166.101118

373.1

[M-H]-

1142.104624

351.3

[M+NH4]+

1161.145723

383.4

[M+K]+

1182.075058

391.7

[M+H-H2O]+

1126.109160

372.1

[M+HCOO]-

1188.110101

352.5

[M+CH3COO]-

1202.125751

360.1

[M+Na-2H]-

1164.086566

344.9

[M]+

1143.11135142

377.9

[M]-

1143.11244858

377.9

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-22:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe