CID 477376

(4as,8as)-2-[3-((r)-3,5-dibenzyl-2-oxo-pyrrolidin-1-yl)-2-hydroxy-propyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide

Structural Information

Molecular Formula
C35H49N3O3
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CC(C3=O)CC4=CC=CC=C4)CC5=CC=CC=C5)O
InChI
InChI=1S/C35H49N3O3/c1-35(2,3)36-33(40)32-21-27-16-10-11-17-28(27)22-37(32)23-31(39)24-38-30(19-26-14-8-5-9-15-26)20-29(34(38)41)18-25-12-6-4-7-13-25/h4-9,12-15,27-32,39H,10-11,16-24H2,1-3H3,(H,36,40)/t27-,28+,29?,30-,31?,32?/m0/s1
InChIKey
SGZDSONAXOCOPH-SVHUEDCFSA-N
Compound name
(4aS,8aS)-N-tert-butyl-2-[3-[(5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.3774 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.38468 241.0
[M+Na]+ 582.36662 237.5
[M-H]- 558.37012 246.9
[M+NH4]+ 577.41122 242.7
[M+K]+ 598.34056 231.0
[M+H-H2O]+ 542.37466 228.9
[M+HCOO]- 604.37560 244.9
[M+CH3COO]- 618.39125 255.6
[M+Na-2H]- 580.35207 232.4
[M]+ 559.37685 232.7
[M]- 559.37795 232.7
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.