PubChemLite - Chembl266948 (C31H34FN3O8S)

Structural Information

Molecular Formula

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)F)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C31H34FN3O8S/c1-20(2)16-34(44(39,40)24-11-12-27-28(15-24)42-19-41-27)17-26(36)25(13-21-7-4-3-5-8-21)33-30(37)29-18-35(31(38)43-29)23-10-6-9-22(32)14-23/h3-12,14-15,20,25-26,29,36H,13,16-19H2,1-2H3,(H,33,37)/t25-,26+,29-/m0/s1

InChIKey

JETOZULVKOQOTP-HFASVGIHSA-N

Compound name

(5S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-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]+	628.21238	243.5
[M+Na]+	650.19432	243.2
[M-H]-	626.19782	255.6
[M+NH4]+	645.23892	242.5
[M+K]+	666.16826	245.5
[M+H-H2O]+	610.20236	236.0
[M+HCOO]-	672.20330	249.9
[M+CH3COO]-	686.21895	266.1
[M+Na-2H]-	648.17977	239.4
[M]+	627.20455	248.6
[M]-	627.20565	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.21238

243.5

[M+Na]+

650.19432

243.2

[M-H]-

626.19782

255.6

[M+NH4]+

645.23892

242.5

[M+K]+

666.16826

245.5

[M+H-H2O]+

610.20236

236.0

[M+HCOO]-

672.20330

249.9

[M+CH3COO]-

686.21895

266.1

[M+Na-2H]-

648.17977

239.4

[M]+

627.20455

248.6

[M]-

627.20565

248.6

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

Chembl266948

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe