CID 15949191

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

Structural Information

Molecular Formula
C39H52N6O6S
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=CC=CC(=N5)C
InChI
InChI=1S/C39H52N6O6S/c1-4-28(2)37(45-22-21-43(39(45)48)26-33-16-10-11-29(3)41-33)38(47)42-35(23-30-12-6-5-7-13-30)36(46)27-44(25-32-14-8-9-15-32)52(50,51)34-19-17-31(18-20-34)24-40-49/h5-7,10-13,16-20,24,28,32,35-37,46,49H,4,8-9,14-15,21-23,25-27H2,1-3H3,(H,42,47)/b40-24+/t28?,35-,36+,37-/m0/s1
InChIKey
DIZJPBZEZKZAHK-XYYMVYLCSA-N
Compound name
(2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methylpyridin-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

732.3669 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.37418 261.7
[M+Na]+ 755.35612 255.0
[M-H]- 731.35962 271.6
[M+NH4]+ 750.40072 255.9
[M+K]+ 771.33006 253.3
[M+H-H2O]+ 715.36416 251.3
[M+HCOO]- 777.36510 266.6
[M+CH3COO]- 791.38075 287.4
[M+Na-2H]- 753.34157 254.0
[M]+ 732.36635 262.2
[M]- 732.36745 262.2
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.