CID 465719

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

Structural Information

Molecular Formula
C37H42N4O6S
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](CS(=O)(=O)C)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C37H42N4O6S/c1-24(2)30(20-25-12-6-4-7-13-25)39-34(42)22-33-35(47-33)31(21-26-14-8-5-9-15-26)40-37(44)32(23-48(3,45)46)41-36(43)29-19-18-27-16-10-11-17-28(27)38-29/h4-19,24,30-33,35H,20-23H2,1-3H3,(H,39,42)(H,40,44)(H,41,43)/t30-,31-,32-,33-,35+/m0/s1
InChIKey
HSYIAOKIECOTHW-XVUJOJRVSA-N
Compound name
N-[(2R)-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-oxopropan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.28253 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.28981 241.2
[M+Na]+ 693.27175 238.7
[M-H]- 669.27525 250.3
[M+NH4]+ 688.31635 232.7
[M+K]+ 709.24569 236.4
[M+H-H2O]+ 653.27979 231.4
[M+HCOO]- 715.28073 249.4
[M+CH3COO]- 729.29638 277.6
[M+Na-2H]- 691.25720 241.2
[M]+ 670.28198 247.1
[M]- 670.28308 247.1
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.