CID 131776681

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

Structural Information

Molecular Formula
C72H140O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C72H140O6/c1-6-8-9-10-11-12-13-14-15-16-17-21-27-32-37-42-47-52-57-62-70(73)76-65-69(66-77-71(74)63-58-53-48-43-38-33-28-24-23-25-30-35-40-45-50-55-60-67(3)4)78-72(75)64-59-54-49-44-39-34-29-22-19-18-20-26-31-36-41-46-51-56-61-68(5)7-2/h67-69H,6-66H2,1-5H3/t68?,69-/m1/s1
InChIKey
ZEWOWZVJPSLRBF-KLJHSDABSA-N
Compound name
[(2R)-1-docosanoyloxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1101.065 Da
Monoisotopic Mass

32.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1102.0723 364.9
[M+Na]+ 1124.0542 366.5
[M-H]- 1100.0577 344.3
[M+NH4]+ 1119.0988 375.3
[M+K]+ 1140.0282 383.5
[M+H-H2O]+ 1084.0623 365.2
[M+HCOO]- 1146.0632 349.4
[M+CH3COO]- 1160.0789 353.6
[M+Na-2H]- 1122.0397 338.5
[M]+ 1101.0645 370.4
[M]- 1101.0655 370.4
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.