PubChemLite - Tg(20:0/a-25:0/i-21:0)[rac] (C69H134O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C69H134O6/c1-6-8-9-10-11-12-13-14-15-18-24-29-34-39-44-49-54-59-67(70)73-62-66(63-74-68(71)60-55-50-45-40-35-30-26-21-22-27-32-37-42-47-52-57-64(3)4)75-69(72)61-56-51-46-41-36-31-25-20-17-16-19-23-28-33-38-43-48-53-58-65(5)7-2/h64-66H,6-63H2,1-5H3/t65?,66-/m0/s1

InChIKey

JWZUQGKBZKLWKG-OUPDJPFQSA-N

Compound name

[(2S)-1-icosanoyloxy-3-(19-methylicosanoyloxy)propan-2-yl] 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]+	1060.0254	357.1
[M+Na]+	1082.0073	359.1
[M-H]-	1058.0108	337.5
[M+NH4]+	1077.0519	367.4
[M+K]+	1097.9813	374.9
[M+H-H2O]+	1042.0154	357.6
[M+HCOO]-	1104.0163	342.5
[M+CH3COO]-	1118.0320	347.2
[M+Na-2H]-	1079.9928	331.6
[M]+	1059.0176	361.9
[M]-	1059.0186	361.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1060.0254

357.1

[M+Na]+

1082.0073

359.1

[M-H]-

1058.0108

337.5

[M+NH4]+

1077.0519

367.4

[M+K]+

1097.9813

374.9

[M+H-H2O]+

1042.0154

357.6

[M+HCOO]-

1104.0163

342.5

[M+CH3COO]-

1118.0320

347.2

[M+Na-2H]-

1079.9928

331.6

[M]+

1059.0176

361.9

[M]-

1059.0186

361.9

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

Tg(20:0/a-25:0/i-21:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe