CID 465725

[[(5s)-[[n-(2-quinolinecarbonyl)-.beta.-methanesulfonyl-l-valinylyl]amino]-(4r,3s)-epoxy-6-phenyl-hexanoyl]-[(2s)-[1-phenyl-3-methyl]butyl]amide

Structural Information

Molecular Formula
C39H46N4O6S
SMILES
CC(C)[C@H](CC1=CC=CC=C1)NC(=O)C[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C39H46N4O6S/c1-25(2)31(22-26-14-8-6-9-15-26)41-34(44)24-33-35(49-33)32(23-27-16-10-7-11-17-27)42-38(46)36(39(3,4)50(5,47)48)43-37(45)30-21-20-28-18-12-13-19-29(28)40-30/h6-21,25,31-33,35-36H,22-24H2,1-5H3,(H,41,44)(H,42,46)(H,43,45)/t31-,32-,33-,35+,36+/m0/s1
InChIKey
YALPACJUVPOAKZ-KMSQYSBQSA-N
Compound name
N-[(2R)-3-methyl-1-[[(1S)-1-[(2R,3S)-3-[2-[[(2S)-3-methyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methylsulfonyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.3138 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.32108 245.2
[M+Na]+ 721.30302 241.9
[M-H]- 697.30652 254.1
[M+NH4]+ 716.34762 235.7
[M+K]+ 737.27696 240.4
[M+H-H2O]+ 681.31106 235.9
[M+HCOO]- 743.31200 251.3
[M+CH3COO]- 757.32765 283.0
[M+Na-2H]- 719.28847 246.4
[M]+ 698.31325 251.3
[M]- 698.31435 251.3
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.