CID 476003

[2r'-(2r'*,3's*)]-n-t-butyl-2-[2'-hydroxy-3'-naphth-2-ylthiomethyl-4'-aza-5'-oxo-5'-(2''-chloro-3''-aminophenyl)pentyl]-1-naphthylamide

Structural Information

Molecular Formula
C36H36ClN3O3S
SMILES
CC(C)(C)NC(=O)C1=C(C=CC2=CC=CC=C21)C[C@H]([C@H](CSC3=CC4=CC=CC=C4C=C3)NC(=O)C5=C(C(=CC=C5)N)Cl)O
InChI
InChI=1S/C36H36ClN3O3S/c1-36(2,3)40-35(43)32-25(16-15-23-10-6-7-12-27(23)32)20-31(41)30(39-34(42)28-13-8-14-29(38)33(28)37)21-44-26-18-17-22-9-4-5-11-24(22)19-26/h4-19,30-31,41H,20-21,38H2,1-3H3,(H,39,42)(H,40,43)/t30-,31+/m0/s1
InChIKey
VOVYMWDXZCTWHA-IOWSJCHKSA-N
Compound name
2-[(2R,3R)-3-[(3-amino-2-chlorobenzoyl)amino]-2-hydroxy-4-naphthalen-2-ylsulfanylbutyl]-N-tert-butylnaphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

625.2166 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.22388 246.1
[M+Na]+ 648.20582 248.2
[M-H]- 624.20932 253.6
[M+NH4]+ 643.25042 248.5
[M+K]+ 664.17976 241.5
[M+H-H2O]+ 608.21386 236.5
[M+HCOO]- 670.21480 251.6
[M+CH3COO]- 684.23045 269.2
[M+Na-2H]- 646.19127 246.5
[M]+ 625.21605 250.9
[M]- 625.21715 250.9
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.