CID 3069303

6,8-dioxa-3-azabicyclo(3.2.1)octane, 5-cyclohexyl-3-(phenylmethyl)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C18H25NO2
SMILES
C1CCC(CC1)C23CN(CC(O2)CO3)CC4=CC=CC=C4
InChI
InChI=1S/C18H25NO2/c1-3-7-15(8-4-1)11-19-12-17-13-20-18(14-19,21-17)16-9-5-2-6-10-16/h1,3-4,7-8,16-17H,2,5-6,9-14H2
InChIKey
GIEFLTRDOWGPCY-UHFFFAOYSA-N
Compound name
3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.18854 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.195816 167.7
[M+Na]+ 310.177758 170.5
[M-H]- 286.181264 174.6
[M+NH4]+ 305.222363 183.4
[M+K]+ 326.151698 168.8
[M+H-H2O]+ 270.185800 158.7
[M+HCOO]- 332.186741 179.5
[M+CH3COO]- 346.202391 177.1
[M+Na-2H]- 308.163206 171.1
[M]+ 287.18799142 162.0
[M]- 287.18908858 162.0
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.