CID 15956723

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[4-[(e)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-2-[3-[(6-isopropyl-2-pyridyl)methyl]-2-oxo-imidazolidin-1-yl]-3-methyl-pentanamide

Structural Information

Molecular Formula
C39H54N6O6S
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)/C=N/O)O)N3CCN(C3=O)CC4=NC(=CC=C4)C(C)C
InChI
InChI=1S/C39H54N6O6S/c1-7-29(6)37(45-21-20-43(39(45)48)25-32-14-11-15-34(41-32)28(4)5)38(47)42-35(22-30-12-9-8-10-13-30)36(46)26-44(24-27(2)3)52(50,51)33-18-16-31(17-19-33)23-40-49/h8-19,23,27-29,35-37,46,49H,7,20-22,24-26H2,1-6H3,(H,42,47)/b40-23+/t29?,35-,36+,37-/m0/s1
InChIKey
LCYHGKKRILUXBO-NXXMOJEBSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(6-propan-2-ylpyridin-2-yl)methyl]imidazolidin-1-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

734.38257 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.38985 266.5
[M+Na]+ 757.37179 260.1
[M-H]- 733.37529 273.0
[M+NH4]+ 752.41639 259.0
[M+K]+ 773.34573 258.8
[M+H-H2O]+ 717.37983 255.5
[M+HCOO]- 779.38077 269.9
[M+CH3COO]- 793.39642 292.3
[M+Na-2H]- 755.35724 258.7
[M]+ 734.38202 269.8
[M]- 734.38312 269.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.