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]+ 288.19582 167.7
[M+Na]+ 310.17776 170.5
[M-H]- 286.18126 174.6
[M+NH4]+ 305.22236 183.4
[M+K]+ 326.15170 168.8
[M+H-H2O]+ 270.18580 158.7
[M+HCOO]- 332.18674 179.5
[M+CH3COO]- 346.20239 177.1
[M+Na-2H]- 308.16321 171.1
[M]+ 287.18799 162.0
[M]- 287.18909 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.