CID 121494068

J92ew480iy

Structural Information

Molecular Formula
C28H50O5
SMILES
CCCCCCCCCCOC(=O)C1C[C@@H]2[C@@H](O2)CC1C(=O)OCCCCCCCCCC
InChI
InChI=1S/C28H50O5/c1-3-5-7-9-11-13-15-17-19-31-27(29)23-21-25-26(33-25)22-24(23)28(30)32-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3/t23?,24?,25-,26+
InChIKey
DVLBHXHZAWSIBU-TXFWVUOCSA-N
Compound name
didecyl (1S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.3658 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.37308 222.8
[M+Na]+ 489.35502 223.9
[M-H]- 465.35852 225.0
[M+NH4]+ 484.39962 226.5
[M+K]+ 505.32896 219.8
[M+H-H2O]+ 449.36306 213.9
[M+HCOO]- 511.36400 234.9
[M+CH3COO]- 525.37965 240.6
[M+Na-2H]- 487.34047 217.9
[M]+ 466.36525 234.7
[M]- 466.36635 234.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.