CID 477358

(4as,8as)-2-[3-[(5r)-5-benzyl-2-oxo-3-(tetrahydrofuran-3-ylmethyl)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
C33H51N3O4
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CC(C3=O)CC4CCOC4)CC5=CC=CC=C5)O
InChI
InChI=1S/C33H51N3O4/c1-33(2,3)34-31(38)30-18-25-11-7-8-12-26(25)19-35(30)20-29(37)21-36-28(16-23-9-5-4-6-10-23)17-27(32(36)39)15-24-13-14-40-22-24/h4-6,9-10,24-30,37H,7-8,11-22H2,1-3H3,(H,34,38)/t24?,25-,26+,27?,28-,29?,30?/m0/s1
InChIKey
WOZKUAWHOBVDFG-ONHUMCJASA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-5-benzyl-2-oxo-3-(oxolan-3-ylmethyl)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

553.38794 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.39522 238.3
[M+Na]+ 576.37716 233.6
[M-H]- 552.38066 245.0
[M+NH4]+ 571.42176 241.0
[M+K]+ 592.35110 229.7
[M+H-H2O]+ 536.38520 228.6
[M+HCOO]- 598.38614 240.3
[M+CH3COO]- 612.40179 253.0
[M+Na-2H]- 574.36261 226.9
[M]+ 553.38739 229.7
[M]- 553.38849 229.7
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.