CID 503095

(2s)-n-[(1s,2s)-3-[2-(tert-butylcarbamoyl)phenoxy]-2-hydroxy-1-phenethyl-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C36H41N5O6
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1OC[C@H]([C@H](CCC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C36H41N5O6/c1-36(2,3)41-33(44)25-14-8-10-16-31(25)47-22-30(42)27(19-17-23-11-5-4-6-12-23)39-35(46)29(21-32(37)43)40-34(45)28-20-18-24-13-7-9-15-26(24)38-28/h4-16,18,20,27,29-30,42H,17,19,21-22H2,1-3H3,(H2,37,43)(H,39,46)(H,40,45)(H,41,44)/t27-,29-,30+/m0/s1
InChIKey
WVDUETRJPMNVCZ-LOAGWBBBSA-N
Compound name
(2S)-N-[(2S,3S)-1-[2-(tert-butylcarbamoyl)phenoxy]-2-hydroxy-5-phenylpentan-3-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.30566 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.31294 247.7
[M+Na]+ 662.29488 242.3
[M-H]- 638.29838 252.3
[M+NH4]+ 657.33948 243.8
[M+K]+ 678.26882 241.6
[M+H-H2O]+ 622.30292 235.7
[M+HCOO]- 684.30386 259.1
[M+CH3COO]- 698.31951 277.0
[M+Na-2H]- 660.28033 245.9
[M]+ 639.30511 246.5
[M]- 639.30621 246.5
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.