CID 492879

(12s,7as,13r)-12-phenyl-13-[(4-phenylpiperidyl)methyl]spiro[cyclohexane-1,2'-perhydro-3'-oxapyrrolizine]

Structural Information

Molecular Formula
C29H38N2O
SMILES
C1CCC2(CC1)C[C@H]3C([C@H](CN3O2)C4=CC=CC=C4)CN5CCC(CC5)C6=CC=CC=C6
InChI
InChI=1S/C29H38N2O/c1-4-10-23(11-5-1)24-14-18-30(19-15-24)21-27-26(25-12-6-2-7-13-25)22-31-28(27)20-29(32-31)16-8-3-9-17-29/h1-2,4-7,10-13,24,26-28H,3,8-9,14-22H2/t26-,27?,28+/m1/s1
InChIKey
FSDGIZCOZRCCMO-UNQNHFTRSA-N
Compound name
(3aS,5S)-5-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]spiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclohexane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.2984 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.30568 209.1
[M+Na]+ 453.28762 209.4
[M-H]- 429.29112 219.5
[M+NH4]+ 448.33222 219.5
[M+K]+ 469.26156 202.9
[M+H-H2O]+ 413.29566 196.1
[M+HCOO]- 475.29660 216.9
[M+CH3COO]- 489.31225 214.3
[M+Na-2H]- 451.27307 201.9
[M]+ 430.29785 197.5
[M]- 430.29895 197.5
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.