CID 5482286

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

Structural Information

Molecular Formula
C32H45N3O3
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@@H](CC3=CC=CC=C3)C(=O)NCC4=CC=CC=C4)O
InChI
InChI=1S/C32H45N3O3/c1-32(2,3)34-31(38)28-19-25-16-10-11-17-26(25)21-35(28)22-29(36)27(18-23-12-6-4-7-13-23)30(37)33-20-24-14-8-5-9-15-24/h4-9,12-15,25-29,36H,10-11,16-22H2,1-3H3,(H,33,37)(H,34,38)/t25-,26+,27+,28-,29+/m0/s1
InChIKey
BNGNTIQUAYUSQR-MLZSXWJDSA-N
Compound name
(3S,4aS,8aS)-2-[(2S,3R)-3-benzyl-4-(benzylamino)-2-hydroxy-4-oxobutyl]-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

519.34607 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.35335 227.0
[M+Na]+ 542.33529 222.0
[M-H]- 518.33879 230.7
[M+NH4]+ 537.37989 229.4
[M+K]+ 558.30923 217.5
[M+H-H2O]+ 502.34333 215.8
[M+HCOO]- 564.34427 233.4
[M+CH3COO]- 578.35992 250.3
[M+Na-2H]- 540.32074 223.2
[M]+ 519.34552 218.9
[M]- 519.34662 218.9
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.