CID 488082

Benzamide, n-(1,1-dimethylethyl)-2-[(2r,3s)-2-hydroxy-3-[[(2s)-3-(2-naphthalenylthio)-1-oxo-2-[(trifluoroacetyl)amino]propyl]amino]-4-phenylbutyl]-

Structural Information

Molecular Formula
C36H38F3N3O4S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=CC4=CC=CC=C4C=C3)NC(=O)C(F)(F)F)O
InChI
InChI=1S/C36H38F3N3O4S/c1-35(2,3)42-32(44)28-16-10-9-15-26(28)21-31(43)29(19-23-11-5-4-6-12-23)40-33(45)30(41-34(46)36(37,38)39)22-47-27-18-17-24-13-7-8-14-25(24)20-27/h4-18,20,29-31,43H,19,21-22H2,1-3H3,(H,40,45)(H,41,46)(H,42,44)/t29-,30+,31+/m0/s1
InChIKey
DKGIKBCNICAGJY-OJDZSJEKSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-naphthalen-2-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

665.25354 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.26082 251.9
[M+Na]+ 688.24276 248.5
[M-H]- 664.24626 253.4
[M+NH4]+ 683.28736 249.7
[M+K]+ 704.21670 244.0
[M+H-H2O]+ 648.25080 238.9
[M+HCOO]- 710.25174 255.1
[M+CH3COO]- 724.26739 274.6
[M+Na-2H]- 686.22821 249.7
[M]+ 665.25299 249.3
[M]- 665.25409 249.3
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.