CID 477353

(4as,8as)-2-[3-[(5r)-3-[(2-aminophenyl)methyl]-5-benzyl-2-oxo-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
C35H50N4O3
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CC(C3=O)CC4=CC=CC=C4N)CC5=CC=CC=C5)O
InChI
InChI=1S/C35H50N4O3/c1-35(2,3)37-33(41)32-20-25-13-7-8-15-27(25)21-38(32)22-30(40)23-39-29(17-24-11-5-4-6-12-24)19-28(34(39)42)18-26-14-9-10-16-31(26)36/h4-6,9-12,14,16,25,27-30,32,40H,7-8,13,15,17-23,36H2,1-3H3,(H,37,41)/t25-,27+,28?,29-,30?,32?/m0/s1
InChIKey
XZMAIJGNUKZKLT-GYKWWMHGSA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-3-[(2-aminophenyl)methyl]-5-benzyl-2-oxopyrrolidin-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

574.3883 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.39558 243.2
[M+Na]+ 597.37752 239.7
[M-H]- 573.38102 249.0
[M+NH4]+ 592.42212 244.1
[M+K]+ 613.35146 233.4
[M+H-H2O]+ 557.38556 231.5
[M+HCOO]- 619.38650 247.6
[M+CH3COO]- 633.40215 262.0
[M+Na-2H]- 595.36297 234.3
[M]+ 574.38775 234.0
[M]- 574.38885 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.