CID 468022

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

Structural Information

Molecular Formula
C33H41N5O6
SMILES
CC(C)C(C(C)C)NC(=O)OC[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C33H41N5O6/c1-19(2)29(20(3)4)38-33(42)43-18-27-30(44-27)25(16-21-10-6-5-7-11-21)36-32(41)26(17-28(34)39)37-31(40)24-15-14-22-12-8-9-13-23(22)35-24/h5-15,19-20,25-27,29-30H,16-18H2,1-4H3,(H2,34,39)(H,36,41)(H,37,40)(H,38,42)/t25-,26-,27-,30+/m0/s1
InChIKey
FLEJUQHFTGOYIL-NJBJSMFESA-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-(2,4-dimethylpentan-3-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.30566 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.31294 235.4
[M+Na]+ 626.29488 232.9
[M-H]- 602.29838 242.6
[M+NH4]+ 621.33948 229.3
[M+K]+ 642.26882 232.1
[M+H-H2O]+ 586.30292 225.9
[M+HCOO]- 648.30386 248.3
[M+CH3COO]- 662.31951 274.1
[M+Na-2H]- 624.28033 230.6
[M]+ 603.30511 239.5
[M]- 603.30621 239.5
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.