CID 475968

[2r'-(2r'*,3's*)]-n-t-butyl-2-[2'-hydroxy-3'-naphth-2-ylthiomethyl-4'-aza-5'-oxo-5'-(n-methyl-5''-isoquinolinyl)pentyl]benzamide

Structural Information

Molecular Formula
C36H41N3O3S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CSC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC=CC5=C4CCN(C5)C)O
InChI
InChI=1S/C36H41N3O3S/c1-36(2,3)38-35(42)30-14-8-7-12-26(30)21-33(40)32(23-43-28-17-16-24-10-5-6-11-25(24)20-28)37-34(41)31-15-9-13-27-22-39(4)19-18-29(27)31/h5-17,20,32-33,40H,18-19,21-23H2,1-4H3,(H,37,41)(H,38,42)/t32-,33+/m0/s1
InChIKey
KLCXQCBTZLOOGR-JHOUSYSJSA-N
Compound name
N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

595.28687 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.29415 240.8
[M+Na]+ 618.27609 239.2
[M-H]- 594.27959 245.9
[M+NH4]+ 613.32069 241.9
[M+K]+ 634.25003 233.3
[M+H-H2O]+ 578.28413 229.6
[M+HCOO]- 640.28507 244.7
[M+CH3COO]- 654.30072 263.8
[M+Na-2H]- 616.26154 239.8
[M]+ 595.28632 240.0
[M]- 595.28742 240.0
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

patents stripe