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]+ 329.22238 182.4
[M+Na]+ 351.20432 187.5
[M-H]- 327.20782 186.5
[M+NH4]+ 346.24892 199.0
[M+K]+ 367.17826 182.4
[M+H-H2O]+ 311.21236 172.6
[M+HCOO]- 373.21330 194.0
[M+CH3COO]- 387.22895 190.9
[M+Na-2H]- 349.18977 182.0
[M]+ 328.21455 177.8
[M]- 328.21565 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.