CID 488074

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-[2-(1-naphthyl)ethylsulfonylamino]butanediamide

Structural Information

Molecular Formula
C37H44N4O6S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NS(=O)(=O)CCC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C37H44N4O6S/c1-37(2,3)40-35(44)30-19-10-8-15-28(30)23-33(42)31(22-25-12-5-4-6-13-25)39-36(45)32(24-34(38)43)41-48(46,47)21-20-27-17-11-16-26-14-7-9-18-29(26)27/h4-19,31-33,41-42H,20-24H2,1-3H3,(H2,38,43)(H,39,45)(H,40,44)/t31-,32-,33+/m0/s1
InChIKey
IPEIJHHOUUKMLZ-XFCANUNOSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.29816 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.30544 252.5
[M+Na]+ 695.28738 246.9
[M-H]- 671.29088 257.1
[M+NH4]+ 690.33198 249.0
[M+K]+ 711.26132 244.9
[M+H-H2O]+ 655.29542 241.8
[M+HCOO]- 717.29636 259.4
[M+CH3COO]- 731.31201 279.7
[M+Na-2H]- 693.27283 252.9
[M]+ 672.29761 252.8
[M]- 672.29871 252.8
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.