PubChemLite - Chembl413489 (C31H34FN3O7S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N(CC2CC2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CN(C(=O)O4)C5=CC(=CC=C5)F)O

InChI

InChI=1S/C31H34FN3O7S/c1-41-25-12-14-26(15-13-25)43(39,40)34(18-22-10-11-22)19-28(36)27(16-21-6-3-2-4-7-21)33-30(37)29-20-35(31(38)42-29)24-9-5-8-23(32)17-24/h2-9,12-15,17,22,27-29,36H,10-11,16,18-20H2,1H3,(H,33,37)/t27-,28+,29-/m0/s1

InChIKey

XETSHCIFFATMOX-NHKHRBQYSA-N

Compound name

(5S)-N-[(2S,3R)-4-[cyclopropylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-fluorophenyl)-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]+	612.21742	226.2
[M+Na]+	634.19936	227.4
[M-H]-	610.20286	238.3
[M+NH4]+	629.24396	221.6
[M+K]+	650.17330	224.9
[M+H-H2O]+	594.20740	216.8
[M+HCOO]-	656.20834	236.7
[M+CH3COO]-	670.22399	262.0
[M+Na-2H]-	632.18481	223.6
[M]+	611.20959	231.8
[M]-	611.21069	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.21742

226.2

[M+Na]+

634.19936

227.4

[M-H]-

610.20286

238.3

[M+NH4]+

629.24396

221.6

[M+K]+

650.17330

224.9

[M+H-H2O]+

594.20740

216.8

[M+HCOO]-

656.20834

236.7

[M+CH3COO]-

670.22399

262.0

[M+Na-2H]-

632.18481

223.6

[M]+

611.20959

231.8

[M]-

611.21069

231.8

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

Chembl413489

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe