CID 475019

[2-acetyl-7-(4-{1-[n-(tert-butyl)carbamoyl](2-naphthyl)}-2-hydroxybutyl)(8-1,2,3,4-tetrahydroisoquinolyl)]-n-(tert-butyl)-n-methylcarboxamide

Structural Information

Molecular Formula
C36H47N3O4
SMILES
CC(=O)N1CCC2=C(C1)C(=C(C=C2)CC(CCC3=C(C4=CC=CC=C4C=C3)C(=O)NC(C)(C)C)O)C(=O)N(C)C(C)(C)C
InChI
InChI=1S/C36H47N3O4/c1-23(40)39-20-19-25-14-16-27(32(30(25)22-39)34(43)38(8)36(5,6)7)21-28(41)18-17-26-15-13-24-11-9-10-12-29(24)31(26)33(42)37-35(2,3)4/h9-16,28,41H,17-22H2,1-8H3,(H,37,42)
InChIKey
YBRBSBPQONMAAI-UHFFFAOYSA-N
Compound name
2-acetyl-N-tert-butyl-7-[4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-2-hydroxybutyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.3566 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.36388 246.1
[M+Na]+ 608.34582 245.2
[M-H]- 584.34932 250.5
[M+NH4]+ 603.39042 248.7
[M+K]+ 624.31976 242.7
[M+H-H2O]+ 568.35386 236.1
[M+HCOO]- 630.35480 252.7
[M+CH3COO]- 644.37045 269.8
[M+Na-2H]- 606.33127 242.8
[M]+ 585.35605 247.2
[M]- 585.35715 247.2
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.