CID 465722

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

Structural Information

Molecular Formula
C37H47N3O7S
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)OCC4=CC=CC=C4
InChI
InChI=1S/C37H47N3O7S/c1-25(2)29(21-26-15-9-6-10-16-26)38-32(41)23-31-33(47-31)30(22-27-17-11-7-12-18-27)39-35(42)34(37(3,4)48(5,44)45)40-36(43)46-24-28-19-13-8-14-20-28/h6-20,25,29-31,33-34H,21-24H2,1-5H3,(H,38,41)(H,39,42)(H,40,43)/t29-,30-,31-,33+,34+/m0/s1
InChIKey
FPXLUYQXHBBCJN-RFNWENOLSA-N
Compound name
benzyl 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]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.3135 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.32078 241.4
[M+Na]+ 700.30272 237.2
[M-H]- 676.30622 251.0
[M+NH4]+ 695.34732 233.2
[M+K]+ 716.27666 236.6
[M+H-H2O]+ 660.31076 232.1
[M+HCOO]- 722.31170 250.1
[M+CH3COO]- 736.32735 277.5
[M+Na-2H]- 698.28817 240.6
[M]+ 677.31295 248.7
[M]- 677.31405 248.7
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.