CID 16727783

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

Structural Information

Molecular Formula
C14H20O3
SMILES
C1[C@H]2[C@](O2)(COO1)C3C4CC5CC(C4)CC3C5
InChI
InChI=1S/C14H20O3/c1-8-2-10-4-9(1)5-11(3-8)13(10)14-7-16-15-6-12(14)17-14/h8-13H,1-7H2/t8?,9?,10?,11?,12-,13?,14+/m0/s1
InChIKey
XRJJFFVLIBOWEX-UHEJXADTSA-N
Compound name
(1R,6S)-1-(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

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.14853 142.9
[M+Na]+ 259.13047 146.9
[M-H]- 235.13397 144.4
[M+NH4]+ 254.17507 159.0
[M+K]+ 275.10441 147.4
[M+H-H2O]+ 219.13851 133.6
[M+HCOO]- 281.13945 143.1
[M+CH3COO]- 295.15510 151.5
[M+Na-2H]- 257.11592 154.7
[M]+ 236.14070 145.8
[M]- 236.14180 145.8
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.