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 (1R,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

466.3658 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.373076 222.8
[M+Na]+ 489.355018 223.9
[M-H]- 465.358524 225.0
[M+NH4]+ 484.399623 226.5
[M+K]+ 505.328958 219.8
[M+H-H2O]+ 449.363060 213.9
[M+HCOO]- 511.364001 234.9
[M+CH3COO]- 525.379651 240.6
[M+Na-2H]- 487.340466 217.9
[M]+ 466.36525142 234.7
[M]- 466.36634858 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

patents stripe