CID 131775827

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

Structural Information

Molecular Formula
C69H134O6
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C69H134O6/c1-7-65(6)57-51-45-39-33-27-21-15-10-8-9-11-16-22-28-34-40-46-52-58-67(70)73-61-66(75-69(72)60-54-48-42-36-30-24-18-20-26-32-38-44-50-56-64(4)5)62-74-68(71)59-53-47-41-35-29-23-17-13-12-14-19-25-31-37-43-49-55-63(2)3/h63-66H,7-62H2,1-6H3/t65?,66-/m0/s1
InChIKey
DTHQXJRIYMTJQE-OUPDJPFQSA-N
Compound name
[(2S)-3-(20-methylhenicosanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1059.0181 Da
Monoisotopic Mass

30.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.