CID 492885

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

Structural Information

Molecular Formula
C32H44N2O
SMILES
C1CCC2(CC1)C[C@H]3[C@@H](C(CN3O2)CN4CCC(CC4)CCCC5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C32H44N2O/c1-4-11-26(12-5-1)13-10-14-27-17-21-33(22-18-27)24-29-25-34-30(31(29)28-15-6-2-7-16-28)23-32(35-34)19-8-3-9-20-32/h1-2,4-7,11-12,15-16,27,29-31H,3,8-10,13-14,17-25H2/t29?,30-,31+/m0/s1
InChIKey
SFEOCRUUVGRXGC-CJZYSFCQSA-N
Compound name
(3aS,4S)-4-phenyl-5-[[4-(3-phenylpropyl)piperidin-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

472.34537 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.35265 221.3
[M+Na]+ 495.33459 220.2
[M-H]- 471.33809 231.0
[M+NH4]+ 490.37919 229.9
[M+K]+ 511.30853 213.2
[M+H-H2O]+ 455.34263 207.7
[M+HCOO]- 517.34357 228.1
[M+CH3COO]- 531.35922 225.2
[M+Na-2H]- 493.32004 212.6
[M]+ 472.34482 210.6
[M]- 472.34592 210.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.