CID 488051

(2r)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-(methanesulfonamido)-n'-(2-quinolyl)butanediamide

Structural Information

Molecular Formula
C35H41N5O6S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(=O)NC3=NC4=CC=CC=C4C=C3)NS(=O)(=O)C)O
InChI
InChI=1S/C35H41N5O6S/c1-35(2,3)39-33(43)26-16-10-8-15-25(26)21-30(41)28(20-23-12-6-5-7-13-23)37-34(44)29(40-47(4,45)46)22-32(42)38-31-19-18-24-14-9-11-17-27(24)36-31/h5-19,28-30,40-41H,20-22H2,1-4H3,(H,37,44)(H,39,43)(H,36,38,42)/t28-,29+,30+/m0/s1
InChIKey
WFXSGOITSYYILY-FRXPANAUSA-N
Compound name
(2R)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(methanesulfonamido)-N'-quinolin-2-ylbutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.2778 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.28508 247.1
[M+Na]+ 682.26702 242.4
[M-H]- 658.27052 251.7
[M+NH4]+ 677.31162 243.2
[M+K]+ 698.24096 240.6
[M+H-H2O]+ 642.27506 236.3
[M+HCOO]- 704.27600 254.2
[M+CH3COO]- 718.29165 276.5
[M+Na-2H]- 680.25247 250.0
[M]+ 659.27725 248.1
[M]- 659.27835 248.1
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.