CID 492878

(4-nitrophenyl)methyl 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-allyl-carbamate

Structural Information

Molecular Formula
C35H40N4O5
SMILES
C=CCN(C1CCN(CC1)CC2CN3[C@H]([C@@H]2C4=CC=CC=C4)C[C@H](O3)C5=CC=CC=C5)C(=O)OCC6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C35H40N4O5/c1-2-19-37(35(40)43-25-26-13-15-31(16-14-26)39(41)42)30-17-20-36(21-18-30)23-29-24-38-32(34(29)28-11-7-4-8-12-28)22-33(44-38)27-9-5-3-6-10-27/h2-16,29-30,32-34H,1,17-25H2/t29?,32-,33-,34+/m0/s1
InChIKey
PTAWGYLKONHXLB-PTKRVEMBSA-N
Compound name
(4-nitrophenyl)methyl 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-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.29987 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.30715 243.3
[M+Na]+ 619.28909 238.7
[M-H]- 595.29259 256.2
[M+NH4]+ 614.33369 243.1
[M+K]+ 635.26303 230.8
[M+H-H2O]+ 579.29713 234.2
[M+HCOO]- 641.29807 254.6
[M+CH3COO]- 655.31372 256.4
[M+Na-2H]- 617.27454 237.4
[M]+ 596.29932 237.1
[M]- 596.30042 237.1
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.