CID 477351

(4as,8as)-2-[3-[(5r)-5-benzyl-2-oxo-3-tetrahydrofuran-3-yl-pyrrolidin-1-yl]-2-hydroxy-propyl]-n-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C32H49N3O4
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CC(C3=O)C4CCOC4)CC5=CC=CC=C5)O
InChI
InChI=1S/C32H49N3O4/c1-32(2,3)33-30(37)29-16-23-11-7-8-12-24(23)18-34(29)19-27(36)20-35-26(15-22-9-5-4-6-10-22)17-28(31(35)38)25-13-14-39-21-25/h4-6,9-10,23-29,36H,7-8,11-21H2,1-3H3,(H,33,37)/t23-,24+,25?,26-,27?,28?,29?/m0/s1
InChIKey
UEFNGUUFASZOHQ-YEAMQRBQSA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-5-benzyl-2-oxo-3-(oxolan-3-yl)pyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-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

539.3723 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.37958 234.2
[M+Na]+ 562.36152 230.1
[M-H]- 538.36502 241.2
[M+NH4]+ 557.40612 237.5
[M+K]+ 578.33546 226.4
[M+H-H2O]+ 522.36956 224.8
[M+HCOO]- 584.37050 236.7
[M+CH3COO]- 598.38615 250.2
[M+Na-2H]- 560.34697 223.3
[M]+ 539.37175 225.4
[M]- 539.37285 225.4
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.