Tg(a-25:0/a-25:0/16:0)[rac] (C69H134O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C69H134O6/c1-6-9-10-11-12-13-14-27-34-39-44-49-54-59-67(70)73-62-66(75-69(72)61-56-51-46-41-36-31-26-22-18-16-20-24-29-33-38-43-48-53-58-65(5)8-3)63-74-68(71)60-55-50-45-40-35-30-25-21-17-15-19-23-28-32-37-42-47-52-57-64(4)7-2/h64-66H,6-63H2,1-5H3/t64?,65?,66-/m1/s1

InChIKey

FMXOGEIPJJPFBB-VFVOAZCZSA-N

Compound name

[(2R)-3-hexadecanoyloxy-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]+	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/a-25:0/16:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe