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]+ 251.164166 146.4
[M+Na]+ 273.146108 149.8
[M-H]- 249.149614 147.7
[M+NH4]+ 268.190713 160.4
[M+K]+ 289.120048 149.5
[M+H-H2O]+ 233.154150 137.5
[M+HCOO]- 295.155091 146.7
[M+CH3COO]- 309.170741 154.6
[M+Na-2H]- 271.131556 156.5
[M]+ 250.15634142 149.5
[M]- 250.15743858 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

literature stripe

Patent stripe

No patent data available for this compound.