CID 476006

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

Structural Information

Molecular Formula
C36H36N2O3S
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=CC=CC=C54)O
InChI
InChI=1S/C36H36N2O3S/c1-36(2,3)38-35(41)30-17-9-7-14-27(30)22-33(39)32(23-42-28-20-19-24-11-4-5-13-26(24)21-28)37-34(40)31-18-10-15-25-12-6-8-16-29(25)31/h4-21,32-33,39H,22-23H2,1-3H3,(H,37,40)(H,38,41)/t32-,33+/m0/s1
InChIKey
VNXHNGWUYVKEHN-JHOUSYSJSA-N
Compound name
N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]naphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

576.2447 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.25198 238.4
[M+Na]+ 599.23392 238.9
[M-H]- 575.23742 245.7
[M+NH4]+ 594.27852 241.5
[M+K]+ 615.20786 232.7
[M+H-H2O]+ 559.24196 227.3
[M+HCOO]- 621.24290 247.6
[M+CH3COO]- 635.25855 258.7
[M+Na-2H]- 597.21937 239.9
[M]+ 576.24415 240.6
[M]- 576.24525 240.6
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