CID 172879993

Chebi:233178

Structural Information

Molecular Formula
C20H28N2O2
SMILES
CN1C[C@@H](N2C[C@@H]1CC23CCC(=O)CC3)CC4=CC=C(C=C4)OC
InChI
InChI=1S/C20H28N2O2/c1-21-13-16(11-15-3-5-19(24-2)6-4-15)22-14-17(21)12-20(22)9-7-18(23)8-10-20/h3-6,16-17H,7-14H2,1-2H3/t16-,17-/m0/s1
InChIKey
CTSQVUFKMCUAOZ-IRXDYDNUSA-N
Compound name
(2S,5S)-2-[(4-methoxyphenyl)methyl]-4-methylspiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexane]-1'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.2151 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.222376 182.4
[M+Na]+ 351.204318 187.5
[M-H]- 327.207824 186.5
[M+NH4]+ 346.248923 199.0
[M+K]+ 367.178258 182.4
[M+H-H2O]+ 311.212360 172.6
[M+HCOO]- 373.213301 194.0
[M+CH3COO]- 387.228951 190.9
[M+Na-2H]- 349.189766 182.0
[M]+ 328.21455142 177.8
[M]- 328.21564858 177.8
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.