CID 131777099

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

Structural Information

Molecular Formula
C75H146O6
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C75H146O6/c1-7-70(5)62-56-50-44-38-32-26-20-13-9-11-15-22-28-34-40-46-52-58-64-73(76)79-67-72(68-80-74(77)65-59-53-47-41-35-29-23-18-17-19-25-31-37-43-49-55-61-69(3)4)81-75(78)66-60-54-48-42-36-30-24-16-12-10-14-21-27-33-39-45-51-57-63-71(6)8-2/h69-72H,7-68H2,1-6H3/t70?,71?,72-/m1/s1
InChIKey
WCKBXVNZLBCMRW-AFCFNPHASA-N
Compound name
[(2R)-3-(20-methylhenicosanoyloxy)-2-(22-methyltetracosanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1143.1119 Da
Monoisotopic Mass

34.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1144.1192 371.3
[M+Na]+ 1166.1011 373.1
[M-H]- 1142.1046 351.3
[M+NH4]+ 1161.1457 383.4
[M+K]+ 1182.0751 391.7
[M+H-H2O]+ 1126.1092 372.1
[M+HCOO]- 1188.1101 352.5
[M+CH3COO]- 1202.1258 360.1
[M+Na-2H]- 1164.0866 344.9
[M]+ 1143.1114 377.9
[M]- 1143.1124 377.9
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.