CID 16727782

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

Structural Information

Molecular Formula
C15H22O3
SMILES
C1[C@H]2[C@H](O2)[C@H](OO1)CC3C4CC5CC(C4)CC3C5
InChI
InChI=1S/C15H22O3/c1-8-2-10-4-9(1)5-11(3-8)12(10)6-13-15-14(17-15)7-16-18-13/h8-15H,1-7H2/t8?,9?,10?,11?,12?,13-,14+,15-/m1/s1
InChIKey
GCNOJJDGFGSRSR-XMKJXVOOSA-N
Compound name
(1S,2R,6S)-2-(2-adamantylmethyl)-3,4,7-trioxabicyclo[4.1.0]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.15689 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 146.4
[M+Na]+ 273.14611 149.8
[M-H]- 249.14961 147.7
[M+NH4]+ 268.19071 160.4
[M+K]+ 289.12005 149.5
[M+H-H2O]+ 233.15415 137.5
[M+HCOO]- 295.15509 146.7
[M+CH3COO]- 309.17074 154.6
[M+Na-2H]- 271.13156 156.5
[M]+ 250.15634 149.5
[M]- 250.15744 149.5
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.