CID 490019

Chembl431852

Structural Information

Molecular Formula
C34H38N4O5
SMILES
C=CCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC=CC=C3)C(=O)C4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C34H38N4O5/c1-2-19-37(34(40)43-25-26-13-15-31(16-14-26)38(41)42)30-17-20-35(21-18-30)22-29-23-36(33(39)28-11-7-4-8-12-28)24-32(29)27-9-5-3-6-10-27/h2-16,29-30,32H,1,17-25H2/t29-,32+/m0/s1
InChIKey
PXSJHZDVAPTMRG-BHDXBOSCSA-N
Compound name
(4-nitrophenyl)methyl N-[1-[[(3S,4S)-1-benzoyl-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.28424 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.29152 241.0
[M+Na]+ 605.27346 236.2
[M-H]- 581.27696 252.1
[M+NH4]+ 600.31806 239.8
[M+K]+ 621.24740 227.3
[M+H-H2O]+ 565.28150 230.5
[M+HCOO]- 627.28244 253.9
[M+CH3COO]- 641.29809 253.2
[M+Na-2H]- 603.25891 236.1
[M]+ 582.28369 234.0
[M]- 582.28479 234.0
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.