CID 131776334

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

Structural Information

Molecular Formula
C72H140O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C72H140O6/c1-5-8-10-12-14-16-18-20-22-24-26-31-35-39-43-47-51-55-59-63-70(73)76-66-69(78-72(75)65-61-57-53-49-45-41-37-33-27-25-23-21-19-17-15-13-11-9-6-2)67-77-71(74)64-60-56-52-48-44-40-36-32-29-28-30-34-38-42-46-50-54-58-62-68(4)7-3/h68-69H,5-67H2,1-4H3/t68?,69-/m0/s1
InChIKey
HXGFRJUKTGCLHP-DLSSZJRNSA-N
Compound name
[(2S)-2,3-di(docosanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1101.065 Da
Monoisotopic Mass

33.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1102.0723 366.0
[M+Na]+ 1124.0542 367.0
[M-H]- 1100.0577 343.8
[M+NH4]+ 1119.0988 374.7
[M+K]+ 1140.0282 383.5
[M+H-H2O]+ 1084.0623 365.6
[M+HCOO]- 1146.0632 352.8
[M+CH3COO]- 1160.0789 353.3
[M+Na-2H]- 1122.0397 338.8
[M]+ 1101.0645 371.0
[M]- 1101.0655 371.0
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.