CID 471211

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)-5-isopropyl-phenyl]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C38H45N5O5
SMILES
CC(C)C1=CC(=C(C=C1)C(=O)NC(C)(C)C)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C38H45N5O5/c1-23(2)26-15-17-28(35(46)43-38(3,4)5)27(20-26)21-33(44)31(19-24-11-7-6-8-12-24)41-37(48)32(22-34(39)45)42-36(47)30-18-16-25-13-9-10-14-29(25)40-30/h6-18,20,23,31-33,44H,19,21-22H2,1-5H3,(H2,39,45)(H,41,48)(H,42,47)(H,43,46)/t31-,32-,33+/m0/s1
InChIKey
OVRTZSKXOUPBLN-XFCANUNOSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)-5-propan-2-ylphenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.34204 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.34932 254.6
[M+Na]+ 674.33126 249.3
[M-H]- 650.33476 259.3
[M+NH4]+ 669.37586 250.6
[M+K]+ 690.30520 248.4
[M+H-H2O]+ 634.33930 243.2
[M+HCOO]- 696.34024 264.2
[M+CH3COO]- 710.35589 282.6
[M+Na-2H]- 672.31671 249.8
[M]+ 651.34149 252.8
[M]- 651.34259 252.8
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.