CID 492876

(2s,3as,4s)-2,4-diphenyl-5-[[4-(3-phenylpropyl)-1-piperidyl]methyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b]isoxazole

Structural Information

Molecular Formula
C33H40N2O
SMILES
C1CN(CCC1CCCC2=CC=CC=C2)CC3CN4[C@H]([C@@H]3C5=CC=CC=C5)C[C@H](O4)C6=CC=CC=C6
InChI
InChI=1S/C33H40N2O/c1-4-11-26(12-5-1)13-10-14-27-19-21-34(22-20-27)24-30-25-35-31(33(30)29-17-8-3-9-18-29)23-32(36-35)28-15-6-2-7-16-28/h1-9,11-12,15-18,27,30-33H,10,13-14,19-25H2/t30?,31-,32-,33+/m0/s1
InChIKey
ATQZSLPBLOHQLC-HCIYGTPTSA-N
Compound name
(2S,3aS,4S)-2,4-diphenyl-5-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

480.31406 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.32134 221.1
[M+Na]+ 503.30328 221.5
[M-H]- 479.30678 232.7
[M+NH4]+ 498.34788 227.2
[M+K]+ 519.27722 214.0
[M+H-H2O]+ 463.31132 208.0
[M+HCOO]- 525.31226 231.7
[M+CH3COO]- 539.32791 226.1
[M+Na-2H]- 501.28873 213.0
[M]+ 480.31351 214.3
[M]- 480.31461 214.3
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.