CID 471189

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

Structural Information

Molecular Formula
C37H39N5O6
SMILES
CC(C)(C)NC(=O)C1=C(C2=CC=CC=C2O1)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C37H39N5O6/c1-37(2,3)42-36(47)33-25(24-14-8-10-16-31(24)48-33)20-30(43)28(19-22-11-5-4-6-12-22)40-35(46)29(21-32(38)44)41-34(45)27-18-17-23-13-7-9-15-26(23)39-27/h4-18,28-30,43H,19-21H2,1-3H3,(H2,38,44)(H,40,46)(H,41,45)(H,42,47)/t28-,29-,30+/m0/s1
InChIKey
QNIBBAFNCLDGDM-OIFRRMEBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)-1-benzofuran-3-yl]-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

649.29004 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.29732 251.2
[M+Na]+ 672.27926 247.8
[M-H]- 648.28276 258.8
[M+NH4]+ 667.32386 248.6
[M+K]+ 688.25320 248.0
[M+H-H2O]+ 632.28730 240.5
[M+HCOO]- 694.28824 262.9
[M+CH3COO]- 708.30389 279.0
[M+Na-2H]- 670.26471 250.1
[M]+ 649.28949 252.4
[M]- 649.29059 252.4
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.