CID 15956734

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

Structural Information

Molecular Formula
C40H54N6O7S
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)/C=N/O)O)N4CCN(C4=O)CC5=NC(=CC=C5)COC
InChI
InChI=1S/C40H54N6O7S/c1-4-29(2)38(46-22-21-44(40(46)49)26-33-15-10-16-34(42-33)28-53-3)39(48)43-36(23-30-11-6-5-7-12-30)37(47)27-45(25-32-13-8-9-14-32)54(51,52)35-19-17-31(18-20-35)24-41-50/h5-7,10-12,15-20,24,29,32,36-38,47,50H,4,8-9,13-14,21-23,25-28H2,1-3H3,(H,43,48)/b41-24+/t29?,36-,37+,38-/m0/s1
InChIKey
BVYHYBFKSDLMEZ-JCWAKCAFSA-N
Compound name
(2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[6-(methoxymethyl)pyridin-2-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

762.37744 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.38472 266.0
[M+Na]+ 785.36666 258.2
[M-H]- 761.37016 275.5
[M+NH4]+ 780.41126 258.7
[M+K]+ 801.34060 257.5
[M+H-H2O]+ 745.37470 255.4
[M+HCOO]- 807.37564 270.7
[M+CH3COO]- 821.39129 292.0
[M+Na-2H]- 783.35211 258.7
[M]+ 762.37689 267.9
[M]- 762.37799 267.9
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.