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

literature stripe

Patent stripe

patents stripe