CID 16078232

Chembl412998

Structural Information

Molecular Formula
C31H28F3N3O6S2
SMILES
C1[C@H](OC(=O)N1C2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN(CC4=CC=CS4)S(=O)(=O)C5=C(C=C(C(=C5)F)F)F)O
InChI
InChI=1S/C31H28F3N3O6S2/c32-23-15-25(34)29(16-24(23)33)45(41,42)36(17-22-12-7-13-44-22)18-27(38)26(14-20-8-3-1-4-9-20)35-30(39)28-19-37(31(40)43-28)21-10-5-2-6-11-21/h1-13,15-16,26-28,38H,14,17-19H2,(H,35,39)/t26-,27+,28-/m0/s1
InChIKey
KMGBJIFKTYDXGK-IARZGTGTSA-N
Compound name
(5S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

659.13715 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.14443 246.5
[M+Na]+ 682.12637 248.8
[M-H]- 658.12987 257.0
[M+NH4]+ 677.17097 246.6
[M+K]+ 698.10031 245.0
[M+H-H2O]+ 642.13441 236.5
[M+HCOO]- 704.13535 251.5
[M+CH3COO]- 718.15100 266.2
[M+Na-2H]- 680.11182 241.1
[M]+ 659.13660 248.3
[M]- 659.13770 248.3
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

patents stripe