CID 465729

[(r)-2-methanesulfonyl-2-methyl-1-((s)-1-{(2r,3s)-3-[((r)-2-methyl-1-phenyl-propylcarbamoyl)-methyl]-oxiranyl}-2-phenyl-ethylcarbamoyl)-propyl]-carbamic acid pyridin-2-ylmethyl ester

Structural Information

Molecular Formula
C35H44N4O7S
SMILES
CC(C)[C@H](C1=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=N4
InChI
InChI=1S/C35H44N4O7S/c1-23(2)30(25-16-10-7-11-17-25)38-29(40)21-28-31(46-28)27(20-24-14-8-6-9-15-24)37-33(41)32(35(3,4)47(5,43)44)39-34(42)45-22-26-18-12-13-19-36-26/h6-19,23,27-28,30-32H,20-22H2,1-5H3,(H,37,41)(H,38,40)(H,39,42)/t27-,28-,30+,31+,32+/m0/s1
InChIKey
IMAVJYWMOQBIFM-FSUSFFHRSA-N
Compound name
pyridin-2-ylmethyl N-[(2R)-3-methyl-1-[[(1S)-1-[(2R,3S)-3-[2-[[(1R)-2-methyl-1-phenylpropyl]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

664.2931 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.30038 239.3
[M+Na]+ 687.28232 236.0
[M-H]- 663.28582 248.3
[M+NH4]+ 682.32692 230.4
[M+K]+ 703.25626 235.1
[M+H-H2O]+ 647.29036 229.9
[M+HCOO]- 709.29130 247.6
[M+CH3COO]- 723.30695 274.7
[M+Na-2H]- 685.26777 239.5
[M]+ 664.29255 246.3
[M]- 664.29365 246.3
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.