CID 475976

(3s,4as,8as)-n-tert-butyl-2-[(2s,3s)-3-[(2-butyl-3-hydroxy-benzoyl)amino]-2-hydroxy-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C35H51N3O4
SMILES
CCCCC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C35H51N3O4/c1-5-6-17-27-28(18-12-19-31(27)39)33(41)36-29(20-24-13-8-7-9-14-24)32(40)23-38-22-26-16-11-10-15-25(26)21-30(38)34(42)37-35(2,3)4/h7-9,12-14,18-19,25-26,29-30,32,39-40H,5-6,10-11,15-17,20-23H2,1-4H3,(H,36,41)(H,37,42)/t25-,26+,29-,30-,32-/m0/s1
InChIKey
FVELXRNTSWBKBY-XXJNYYSUSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-3-[(2-butyl-3-hydroxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-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

577.38794 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.39522 242.6
[M+Na]+ 600.37716 237.2
[M-H]- 576.38066 245.0
[M+NH4]+ 595.42176 242.3
[M+K]+ 616.35110 232.8
[M+H-H2O]+ 560.38520 231.6
[M+HCOO]- 622.38614 246.5
[M+CH3COO]- 636.40179 261.8
[M+Na-2H]- 598.36261 236.0
[M]+ 577.38739 235.9
[M]- 577.38849 235.9
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.