CID 467228

[(2s,3r)-3-((s)-1-{3-carbamoyl-2-[(1-quinolin-2-yl-methanoyl)-amino]-propanoylamino}-2-phenyl-ethyl)-oxiranylmethyl]-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C30H35N5O6
SMILES
CC(C)(C)OC(=O)NC[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C30H35N5O6/c1-30(2,3)41-29(39)32-17-24-26(40-24)22(15-18-9-5-4-6-10-18)34-28(38)23(16-25(31)36)35-27(37)21-14-13-19-11-7-8-12-20(19)33-21/h4-14,22-24,26H,15-17H2,1-3H3,(H2,31,36)(H,32,39)(H,34,38)(H,35,37)/t22-,23?,24-,26+/m0/s1
InChIKey
KJCNSZSPFWKDJO-ZUZZFMILSA-N
Compound name
tert-butyl N-[[(2S,3R)-3-[(1S)-1-[[4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-phenylethyl]oxiran-2-yl]methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.2587 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.26598 225.0
[M+Na]+ 584.24792 225.0
[M-H]- 560.25142 233.0
[M+NH4]+ 579.29252 220.9
[M+K]+ 600.22186 223.3
[M+H-H2O]+ 544.25596 215.7
[M+HCOO]- 606.25690 240.1
[M+CH3COO]- 620.27255 263.4
[M+Na-2H]- 582.23337 225.7
[M]+ 561.25815 229.2
[M]- 561.25925 229.2
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.