CID 488070

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-(8-quinolylsulfonylamino)butanediamide

Structural Information

Molecular Formula
C34H39N5O6S
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)C3=CC=CC4=C3N=CC=C4)O
InChI
InChI=1S/C34H39N5O6S/c1-34(2,3)38-32(42)25-16-8-7-13-24(25)20-28(40)26(19-22-11-5-4-6-12-22)37-33(43)27(21-30(35)41)39-46(44,45)29-17-9-14-23-15-10-18-36-31(23)29/h4-18,26-28,39-40H,19-21H2,1-3H3,(H2,35,41)(H,37,43)(H,38,42)/t26-,27-,28+/m0/s1
InChIKey
RYOPZNKQDLNLMC-HZFUHODCSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-8-ylsulfonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.2621 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.26938 243.1
[M+Na]+ 668.25132 238.9
[M-H]- 644.25482 247.4
[M+NH4]+ 663.29592 239.5
[M+K]+ 684.22526 237.0
[M+H-H2O]+ 628.25936 232.5
[M+HCOO]- 690.26030 249.9
[M+CH3COO]- 704.27595 274.2
[M+Na-2H]- 666.23677 245.5
[M]+ 645.26155 243.1
[M]- 645.26265 243.1
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.