CID 492881

Benzyl n-[1-[[(3as,5s)-5-phenylspiro[3a,4,5,6-tetrahydro-3h-pyrrolo[1,2-b]isoxazole-2,1'-cyclohexane]-4-yl]methyl]-4-piperidyl]-n-ethyl-carbamate

Structural Information

Molecular Formula
C33H45N3O3
SMILES
CCN(C1CCN(CC1)CC2[C@@H]3CC4(CCCCC4)ON3C[C@@H]2C5=CC=CC=C5)C(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C33H45N3O3/c1-2-35(32(37)38-25-26-12-6-3-7-13-26)28-16-20-34(21-17-28)23-30-29(27-14-8-4-9-15-27)24-36-31(30)22-33(39-36)18-10-5-11-19-33/h3-4,6-9,12-15,28-31H,2,5,10-11,16-25H2,1H3/t29-,30?,31+/m1/s1
InChIKey
ZTKPOMSHWQYZEG-MOZJECLVSA-N
Compound name
benzyl N-[1-[[(3aS,5S)-5-phenylspiro[3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-2,1'-cyclohexane]-4-yl]methyl]piperidin-4-yl]-N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

531.34607 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.35335 230.9
[M+Na]+ 554.33529 227.9
[M-H]- 530.33879 241.9
[M+NH4]+ 549.37989 237.1
[M+K]+ 570.30923 223.9
[M+H-H2O]+ 514.34333 217.7
[M+HCOO]- 576.34427 238.2
[M+CH3COO]- 590.35992 234.1
[M+Na-2H]- 552.32074 222.0
[M]+ 531.34552 222.6
[M]- 531.34662 222.6
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.