CID 468021

[(2s,3r)-3-[(1s)-1-[[(2s)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-phenyl-ethyl]oxiran-2-yl]methyl n-[(1s)-2-methyl-1-phenyl-propyl]carbamate

Structural Information

Molecular Formula
C36H39N5O6
SMILES
CC(C)[C@@H](C1=CC=CC=C1)NC(=O)OC[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C36H39N5O6/c1-22(2)32(25-14-7-4-8-15-25)41-36(45)46-21-30-33(47-30)28(19-23-11-5-3-6-12-23)39-35(44)29(20-31(37)42)40-34(43)27-18-17-24-13-9-10-16-26(24)38-27/h3-18,22,28-30,32-33H,19-21H2,1-2H3,(H2,37,42)(H,39,44)(H,40,43)(H,41,45)/t28-,29-,30-,32-,33+/m0/s1
InChIKey
ANINLYMYMTYQCL-ZZEHLIAYSA-N
Compound name
[(2S,3R)-3-[(1S)-1-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-phenylethyl]oxiran-2-yl]methyl N-[(1S)-2-methyl-1-phenylpropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.29004 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.29732 237.1
[M+Na]+ 660.27926 234.2
[M-H]- 636.28276 246.7
[M+NH4]+ 655.32386 228.9
[M+K]+ 676.25320 233.0
[M+H-H2O]+ 620.28730 226.5
[M+HCOO]- 682.28824 251.1
[M+CH3COO]- 696.30389 277.4
[M+Na-2H]- 658.26471 234.9
[M]+ 637.28949 239.9
[M]- 637.29059 239.9
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.