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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C75H146O6/c1-6-9-10-11-12-13-14-15-16-17-18-25-30-35-40-45-50-55-60-65-73(76)79-68-72(81-75(78)67-62-57-52-47-42-37-32-27-22-20-24-29-34-39-44-49-54-59-64-71(5)8-3)69-80-74(77)66-61-56-51-46-41-36-31-26-21-19-23-28-33-38-43-48-53-58-63-70(4)7-2/h70-72H,6-69H2,1-5H3/t70?,71?,72-/m0/s1

InChIKey

LQRAOTGBXIYODX-APEQTPOJSA-N

Compound name

[(2S)-3-docosanoyloxy-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	372.5
[M+Na]+	1166.101118	373.8
[M-H]-	1142.104624	350.9
[M+NH4]+	1161.145723	383.0
[M+K]+	1182.075058	391.9
[M+H-H2O]+	1126.109160	372.7
[M+HCOO]-	1188.110101	356.1
[M+CH3COO]-	1202.125751	359.9
[M+Na-2H]-	1164.086566	345.3
[M]+	1143.11135142	378.7
[M]-	1143.11244858	378.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1144.119176

372.5

[M+Na]+

1166.101118

373.8

[M-H]-

1142.104624

350.9

[M+NH4]+

1161.145723

383.0

[M+K]+

1182.075058

391.9

[M+H-H2O]+

1126.109160

372.7

[M+HCOO]-

1188.110101

356.1

[M+CH3COO]-

1202.125751

359.9

[M+Na-2H]-

1164.086566

345.3

[M]+

1143.11135142

378.7

[M]-

1143.11244858

378.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe