PubChemLite - Chembl375664 (C31H27F4N3O6S2)

Structural Information

Molecular Formula

SMILES

C1[C@H](OC(=O)N1C2=CC(=CC=C2)F)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/C31H27F4N3O6S2/c32-20-8-4-9-21(13-20)38-18-28(44-31(38)41)30(40)36-26(12-19-6-2-1-3-7-19)27(39)17-37(16-22-10-5-11-45-22)46(42,43)29-15-24(34)23(33)14-25(29)35/h1-11,13-15,26-28,39H,12,16-18H2,(H,36,40)/t26-,27+,28-/m0/s1

InChIKey

KDVFKVWSHSQULM-IARZGTGTSA-N

Compound name

(5S)-3-(3-fluorophenyl)-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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	678.13503	249.3
[M+Na]+	700.11697	252.3
[M-H]-	676.12047	258.7
[M+NH4]+	695.16157	248.8
[M+K]+	716.09091	248.0
[M+H-H2O]+	660.12501	238.5
[M+HCOO]-	722.12595	253.2
[M+CH3COO]-	736.14160	269.9
[M+Na-2H]-	698.10242	242.8
[M]+	677.12720	250.6
[M]-	677.12830	250.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

678.13503

249.3

[M+Na]+

700.11697

252.3

[M-H]-

676.12047

258.7

[M+NH4]+

695.16157

248.8

[M+K]+

716.09091

248.0

[M+H-H2O]+

660.12501

238.5

[M+HCOO]-

722.12595

253.2

[M+CH3COO]-

736.14160

269.9

[M+Na-2H]-

698.10242

242.8

[M]+

677.12720

250.6

[M]-

677.12830

250.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl375664

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe