CID 462754

Chembl351726

Structural Information

Molecular Formula
C35H41N5O6S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C35H41N5O6S/c1-24(2)19-20-40(47(45,46)27-14-7-4-8-15-27)23-32(41)30(21-25-11-5-3-6-12-25)38-35(44)31(22-33(36)42)39-34(43)29-18-17-26-13-9-10-16-28(26)37-29/h3-18,24,30-32,41H,19-23H2,1-2H3,(H2,36,42)(H,38,44)(H,39,43)/t30-,31-,32+/m0/s1
InChIKey
NRYPFPIXIULNBI-OWHBQTKESA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

659.2778 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.28508 246.9
[M+Na]+ 682.26702 240.9
[M-H]- 658.27052 251.8
[M+NH4]+ 677.31162 242.8
[M+K]+ 698.24096 239.9
[M+H-H2O]+ 642.27506 235.6
[M+HCOO]- 704.27600 254.4
[M+CH3COO]- 718.29165 279.0
[M+Na-2H]- 680.25247 246.6
[M]+ 659.27725 248.0
[M]- 659.27835 248.0
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.