CID 16728021

(4-nitrophenyl)methyl n-allyl-n-[1-[[(3r,4s)-1-benzoyl-4-hydroxy-4-phenyl-pyrrolidin-3-yl]methyl]-4-piperidyl]carbamate

Structural Information

Molecular Formula
C34H38N4O6
SMILES
C=CCN(C1CCN(CC1)C[C@@H]2CN(C[C@]2(C3=CC=CC=C3)O)C(=O)C4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C34H38N4O6/c1-2-19-37(33(40)44-24-26-13-15-31(16-14-26)38(42)43)30-17-20-35(21-18-30)22-29-23-36(32(39)27-9-5-3-6-10-27)25-34(29,41)28-11-7-4-8-12-28/h2-16,29-30,41H,1,17-25H2/t29-,34-/m1/s1
InChIKey
ZGZYCIASYFGTHB-ANHUGMMASA-N
Compound name
(4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-benzoyl-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.2791 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.28638 241.7
[M+Na]+ 621.26832 237.2
[M-H]- 597.27182 251.8
[M+NH4]+ 616.31292 241.1
[M+K]+ 637.24226 229.2
[M+H-H2O]+ 581.27636 231.9
[M+HCOO]- 643.27730 253.4
[M+CH3COO]- 657.29295 252.6
[M+Na-2H]- 619.25377 238.4
[M]+ 598.27855 234.8
[M]- 598.27965 234.8
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.