CID 468394

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

Structural Information

Molecular Formula
C34H38N6O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4N=C3)O
InChI
InChI=1S/C34H38N6O5/c1-34(2,3)40-31(43)23-14-8-7-13-22(23)18-29(41)26(17-21-11-5-4-6-12-21)38-32(44)27(19-30(35)42)39-33(45)28-20-36-24-15-9-10-16-25(24)37-28/h4-16,20,26-27,29,41H,17-19H2,1-3H3,(H2,35,42)(H,38,44)(H,39,45)(H,40,43)/t26-,27-,29+/m0/s1
InChIKey
WUIDKXYLRNBJMP-HPUNYJORSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxaline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.29034 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.29762 240.1
[M+Na]+ 633.27956 236.0
[M-H]- 609.28306 244.2
[M+NH4]+ 628.32416 236.3
[M+K]+ 649.25350 234.2
[M+H-H2O]+ 593.28760 228.1
[M+HCOO]- 655.28854 250.9
[M+CH3COO]- 669.30419 271.9
[M+Na-2H]- 631.26501 239.7
[M]+ 610.28979 237.6
[M]- 610.29089 237.6
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.