CID 503094

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

Structural Information

Molecular Formula
C34H37N5O6
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1OC[C@H]([C@H](C2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C34H37N5O6/c1-34(2,3)39-31(42)23-14-8-10-16-28(23)45-20-27(40)30(22-12-5-4-6-13-22)38-33(44)26(19-29(35)41)37-32(43)25-18-17-21-11-7-9-15-24(21)36-25/h4-18,26-27,30,40H,19-20H2,1-3H3,(H2,35,41)(H,37,43)(H,38,44)(H,39,42)/t26-,27+,30-/m0/s1
InChIKey
BBJOJXWWKHKPPZ-DURBRWELSA-N
Compound name
(2S)-N-[(1S,2S)-3-[2-(tert-butylcarbamoyl)phenoxy]-2-hydroxy-1-phenylpropyl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.2744 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.28168 239.7
[M+Na]+ 634.26362 235.3
[M-H]- 610.26712 244.9
[M+NH4]+ 629.30822 237.0
[M+K]+ 650.23756 234.9
[M+H-H2O]+ 594.27166 228.1
[M+HCOO]- 656.27260 251.9
[M+CH3COO]- 670.28825 271.7
[M+Na-2H]- 632.24907 238.9
[M]+ 611.27385 238.1
[M]- 611.27495 238.1
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.