CID 16078222

5-oxazolidinecarboxamide, n-[(1s,2r)-2-hydroxy-3-[[(4-trifluoromethoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-2-oxo-3-(3-trifluoromethylphenyl)-, (5s)-

Structural Information

Molecular Formula
C32H33F6N3O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CN(C(=O)O2)C3=CC=CC(=C3)C(F)(F)F)O)S(=O)(=O)C4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C32H33F6N3O7S/c1-20(2)17-40(49(45,46)25-13-11-24(12-14-25)48-32(36,37)38)18-27(42)26(15-21-7-4-3-5-8-21)39-29(43)28-19-41(30(44)47-28)23-10-6-9-22(16-23)31(33,34)35/h3-14,16,20,26-28,42H,15,17-19H2,1-2H3,(H,39,43)/t26-,27+,28-/m0/s1
InChIKey
YYBURQAPOYNWBT-IARZGTGTSA-N
Compound name
(5S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

717.19434 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.20162 254.6
[M+Na]+ 740.18356 254.4
[M-H]- 716.18706 257.5
[M+NH4]+ 735.22816 249.8
[M+K]+ 756.15750 253.0
[M+H-H2O]+ 700.19160 240.5
[M+HCOO]- 762.19254 254.8
[M+CH3COO]- 776.20819 278.5
[M+Na-2H]- 738.16901 250.9
[M]+ 717.19379 252.3
[M]- 717.19489 252.3
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