CID 16078234

Chembl269291

Structural Information

Molecular Formula
C33H30F3N3O7S2
SMILES
CC(=O)C1=CC=C(C=C1)N2C[C@H](OC2=O)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/C33H30F3N3O7S2/c1-20(40)22-9-11-23(12-10-22)39-19-30(46-33(39)43)32(42)37-28(14-21-6-3-2-4-7-21)29(41)18-38(17-24-8-5-13-47-24)48(44,45)31-16-26(35)25(34)15-27(31)36/h2-13,15-16,28-30,41H,14,17-19H2,1H3,(H,37,42)/t28-,29+,30-/m0/s1
InChIKey
QBDOJPKXUDNOBE-JBOQNHBVSA-N
Compound name
(5S)-3-(4-acetylphenyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

701.1477 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.15498 256.0
[M+Na]+ 724.13692 257.2
[M-H]- 700.14042 266.4
[M+NH4]+ 719.18152 254.1
[M+K]+ 740.11086 254.4
[M+H-H2O]+ 684.14496 246.2
[M+HCOO]- 746.14590 259.5
[M+CH3COO]- 760.16155 275.3
[M+Na-2H]- 722.12237 249.3
[M]+ 701.14715 258.9
[M]- 701.14825 258.9
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

patents stripe