Tg(a-25:0/19:0/i-22:0)[rac] (C69H134O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C69H134O6/c1-6-8-9-10-11-12-13-14-15-24-31-36-41-46-51-56-61-69(72)75-66(63-74-68(71)60-55-50-45-40-35-30-26-21-20-22-27-32-37-42-47-52-57-64(3)4)62-73-67(70)59-54-49-44-39-34-29-25-19-17-16-18-23-28-33-38-43-48-53-58-65(5)7-2/h64-66H,6-63H2,1-5H3/t65?,66-/m1/s1

InChIKey

FEVKQFQBNRELCN-PCNFICSQSA-N

Compound name

[(2R)-3-(20-methylhenicosanoyloxy)-2-nonadecanoyloxypropyl] 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]+	1060.025376	357.1
[M+Na]+	1082.007318	359.1
[M-H]-	1058.010824	337.5
[M+NH4]+	1077.051923	367.4
[M+K]+	1097.981258	374.9
[M+H-H2O]+	1042.015360	357.6
[M+HCOO]-	1104.016301	342.5
[M+CH3COO]-	1118.031951	347.2
[M+Na-2H]-	1079.992766	331.6
[M]+	1059.01755142	361.9
[M]-	1059.01864858	361.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1060.025376

357.1

[M+Na]+

1082.007318

359.1

[M-H]-

1058.010824

337.5

[M+NH4]+

1077.051923

367.4

[M+K]+

1097.981258

374.9

[M+H-H2O]+

1042.015360

357.6

[M+HCOO]-

1104.016301

342.5

[M+CH3COO]-

1118.031951

347.2

[M+Na-2H]-

1079.992766

331.6

[M]+

1059.01755142

361.9

[M]-

1059.01864858

361.9

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

Tg(a-25:0/19:0/i-22:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe