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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C69H134O6/c1-7-64(5)56-50-44-38-32-26-20-13-11-9-10-12-14-24-30-36-42-48-54-60-69(72)75-66(61-73-67(70)58-52-46-40-34-28-22-17-15-19-25-31-37-43-49-55-63(3)4)62-74-68(71)59-53-47-41-35-29-23-18-16-21-27-33-39-45-51-57-65(6)8-2/h63-66H,7-62H2,1-6H3/t64?,65?,66-/m0/s1

InChIKey

YVZFBQMCDNZEAN-ASLHCBRXSA-N

Compound name

[(2S)-1-(18-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)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	355.9
[M+Na]+	1082.0073	358.5
[M-H]-	1058.0108	337.9
[M+NH4]+	1077.0519	367.9
[M+K]+	1097.9813	374.8
[M+H-H2O]+	1042.0154	357.0
[M+HCOO]-	1104.0163	339.0
[M+CH3COO]-	1118.0320	347.5
[M+Na-2H]-	1079.9928	331.2
[M]+	1059.0176	361.1
[M]-	1059.0186	361.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1060.0254

355.9

[M+Na]+

1082.0073

358.5

[M-H]-

1058.0108

337.9

[M+NH4]+

1077.0519

367.9

[M+K]+

1097.9813

374.8

[M+H-H2O]+

1042.0154

357.0

[M+HCOO]-

1104.0163

339.0

[M+CH3COO]-

1118.0320

347.5

[M+Na-2H]-

1079.9928

331.2

[M]+

1059.0176

361.1

[M]-

1059.0186

361.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe