CID 468020

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

Structural Information

Molecular Formula
C37H41N5O6
SMILES
CC(C)[C@@H](CC1=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/C37H41N5O6/c1-23(2)29(19-24-11-5-3-6-12-24)42-37(46)47-22-32-34(48-32)30(20-25-13-7-4-8-14-25)40-36(45)31(21-33(38)43)41-35(44)28-18-17-26-15-9-10-16-27(26)39-28/h3-18,23,29-32,34H,19-22H2,1-2H3,(H2,38,43)(H,40,45)(H,41,44)(H,42,46)/t29-,30+,31+,32+,34-/m1/s1
InChIKey
LECCJUBBUQHELB-KAAJUZHGSA-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-[(2R)-3-methyl-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.30566 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.31294 240.7
[M+Na]+ 674.29488 237.4
[M-H]- 650.29838 250.1
[M+NH4]+ 669.33948 232.0
[M+K]+ 690.26882 236.1
[M+H-H2O]+ 634.30292 230.0
[M+HCOO]- 696.30386 254.3
[M+CH3COO]- 710.31951 279.9
[M+Na-2H]- 672.28033 238.1
[M]+ 651.30511 243.8
[M]- 651.30621 243.8
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.