CID 15956728

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

Structural Information

Molecular Formula
C37H50N6O7S
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=CN=C(C=C4)OC
InChI
InChI=1S/C37H50N6O7S/c1-6-27(4)35(43-19-18-41(37(43)46)24-30-14-17-34(50-5)38-21-30)36(45)40-32(20-28-10-8-7-9-11-28)33(44)25-42(23-26(2)3)51(48,49)31-15-12-29(13-16-31)22-39-47/h7-17,21-22,26-27,32-33,35,44,47H,6,18-20,23-25H2,1-5H3,(H,40,45)/b39-22+/t27?,32-,33+,35-/m0/s1
InChIKey
KEJWIUXEISTPTI-MEVOMONQSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[(6-methoxypyridin-3-yl)methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

722.3462 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.35348 262.1
[M+Na]+ 745.33542 256.5
[M-H]- 721.33892 268.9
[M+NH4]+ 740.38002 255.0
[M+K]+ 761.30936 255.6
[M+H-H2O]+ 705.34346 250.8
[M+HCOO]- 767.34440 267.3
[M+CH3COO]- 781.36005 288.3
[M+Na-2H]- 743.32087 256.3
[M]+ 722.34565 266.5
[M]- 722.34675 266.5
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.