CID 131777158

Tg(a-25:0/21:0/i-24:0)[rac]

Structural Information

Molecular Formula
C73H142O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C73H142O6/c1-6-8-9-10-11-12-13-14-15-16-23-30-35-40-45-50-55-60-65-73(76)79-70(66-77-71(74)63-58-53-48-43-38-33-28-24-19-17-21-26-31-36-41-46-51-56-61-68(3)4)67-78-72(75)64-59-54-49-44-39-34-29-25-20-18-22-27-32-37-42-47-52-57-62-69(5)7-2/h68-70H,6-67H2,1-5H3/t69?,70-/m0/s1
InChIKey
IBNMDVPOIITFKO-IUKJKITFSA-N
Compound name
[(2S)-2-henicosanoyloxy-3-(22-methyltricosanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1115.0807 Da
Monoisotopic Mass

33.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1116.0880 367.5
[M+Na]+ 1138.0699 369.0
[M-H]- 1114.0734 346.6
[M+NH4]+ 1133.1145 377.9
[M+K]+ 1154.0439 386.3
[M+H-H2O]+ 1098.0780 367.7
[M+HCOO]- 1160.0789 351.7
[M+CH3COO]- 1174.0946 355.7
[M+Na-2H]- 1136.0554 340.8
[M]+ 1115.0802 373.2
[M]- 1115.0812 373.2
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.