CID 16727781

(1s,5r,6s)-5-(2-adamantyl)-3,4,7-trioxabicyclo[4.1.0]heptane

Structural Information

Molecular Formula
C14H20O3
SMILES
C1[C@H]2[C@H](O2)[C@H](OO1)C3C4CC5CC(C4)CC3C5
InChI
InChI=1S/C14H20O3/c1-7-2-9-4-8(1)5-10(3-7)12(9)14-13-11(16-13)6-15-17-14/h7-14H,1-6H2/t7?,8?,9?,10?,11-,12?,13-,14+/m0/s1
InChIKey
HUPJLVGSCFQZEL-PHNJOPTPSA-N
Compound name
(1S,2R,6S)-2-(2-adamantyl)-3,4,7-trioxabicyclo[4.1.0]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

236.14125 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.14853 142.1
[M+Na]+ 259.13047 145.9
[M-H]- 235.13397 143.6
[M+NH4]+ 254.17507 156.6
[M+K]+ 275.10441 145.8
[M+H-H2O]+ 219.13851 133.3
[M+HCOO]- 281.13945 142.7
[M+CH3COO]- 295.15510 150.7
[M+Na-2H]- 257.11592 152.7
[M]+ 236.14070 145.0
[M]- 236.14180 145.0
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.