CID 15956727

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

Structural Information

Molecular Formula
C38H52N6O6S
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=C(C=CN=C4C)C
InChI
InChI=1S/C38H52N6O6S/c1-7-27(4)36(44-20-19-42(38(44)47)24-33-28(5)17-18-39-29(33)6)37(46)41-34(21-30-11-9-8-10-12-30)35(45)25-43(23-26(2)3)51(49,50)32-15-13-31(14-16-32)22-40-48/h8-18,22,26-27,34-36,45,48H,7,19-21,23-25H2,1-6H3,(H,41,46)/b40-22+/t27?,34-,35+,36-/m0/s1
InChIKey
ZEVXLLCXKOQYAH-NGRBIOQHSA-N
Compound name
(2S)-2-[3-[(2,4-dimethylpyridin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.3669 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.37418 265.4
[M+Na]+ 743.35612 260.5
[M-H]- 719.35962 272.3
[M+NH4]+ 738.40072 258.7
[M+K]+ 759.33006 258.6
[M+H-H2O]+ 703.36416 254.3
[M+HCOO]- 765.36510 269.9
[M+CH3COO]- 779.38075 290.3
[M+Na-2H]- 741.34157 257.8
[M]+ 720.36635 269.3
[M]- 720.36745 269.3
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.