CID 469361

Chembl369369

Structural Information

Molecular Formula
C35H39N5O7
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1OC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=CC(=O)C4=CC=CC=C4N3)O
InChI
InChI=1S/C35H39N5O7/c1-35(2,3)40-32(44)23-14-8-10-16-30(23)47-20-29(42)25(17-21-11-5-4-6-12-21)38-34(46)27(19-31(36)43)39-33(45)26-18-28(41)22-13-7-9-15-24(22)37-26/h4-16,18,25,27,29,42H,17,19-20H2,1-3H3,(H2,36,43)(H,37,41)(H,38,46)(H,39,45)(H,40,44)/t25-,27-,29-/m0/s1
InChIKey
IENYCPKUZSGSGH-RWPDHJIBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.285 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.29228 245.3
[M+Na]+ 664.27422 240.7
[M-H]- 640.27772 249.3
[M+NH4]+ 659.31882 240.8
[M+K]+ 680.24816 240.4
[M+H-H2O]+ 624.28226 233.9
[M+HCOO]- 686.28320 255.9
[M+CH3COO]- 700.29885 276.0
[M+Na-2H]- 662.25967 243.4
[M]+ 641.28445 243.3
[M]- 641.28555 243.3
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

No patent data available for this compound.