CID 492877

Benzyl n-[1-[[(2s,3as,4s)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b]isoxazol-5-yl]methyl]-4-piperidyl]-n-ethyl-carbamate

Structural Information

Molecular Formula
C34H41N3O3
SMILES
CCN(C1CCN(CC1)CC2CN3[C@H]([C@@H]2C4=CC=CC=C4)C[C@H](O3)C5=CC=CC=C5)C(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C34H41N3O3/c1-2-36(34(38)39-25-26-12-6-3-7-13-26)30-18-20-35(21-19-30)23-29-24-37-31(33(29)28-16-10-5-11-17-28)22-32(40-37)27-14-8-4-9-15-27/h3-17,29-33H,2,18-25H2,1H3/t29?,31-,32-,33+/m0/s1
InChIKey
JHOUEHSZJCOGEB-UEODWMHQSA-N
Compound name
benzyl N-[1-[[(2S,3aS,4S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

539.3148 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.32208 231.6
[M+Na]+ 562.30402 230.1
[M-H]- 538.30752 244.7
[M+NH4]+ 557.34862 235.3
[M+K]+ 578.27796 225.6
[M+H-H2O]+ 522.31206 218.5
[M+HCOO]- 584.31300 242.8
[M+CH3COO]- 598.32865 235.8
[M+Na-2H]- 560.28947 223.2
[M]+ 539.31425 227.2
[M]- 539.31535 227.2
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.