PubChemLite - Chembl219696 (C31H36FN3O7S)

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=CC=C(C=C4)OC

InChI

InChI=1S/C31H36FN3O7S/c1-21(2)18-34(43(39,40)26-14-12-25(41-3)13-15-26)19-28(36)27(16-22-8-5-4-6-9-22)33-30(37)29-20-35(31(38)42-29)24-11-7-10-23(32)17-24/h4-15,17,21,27-29,36H,16,18-20H2,1-3H3,(H,33,37)/t27-,28+,29-/m0/s1

InChIKey

ZMGRSVYTEJGXPC-NHKHRBQYSA-N

Compound name

(5S)-3-(3-fluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-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]+	614.23308	242.5
[M+Na]+	636.21502	241.7
[M-H]-	612.21852	251.8
[M+NH4]+	631.25962	241.7
[M+K]+	652.18896	240.8
[M+H-H2O]+	596.22306	231.4
[M+HCOO]-	658.22400	250.9
[M+CH3COO]-	672.23965	264.6
[M+Na-2H]-	634.20047	237.5
[M]+	613.22525	246.2
[M]-	613.22635	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.23308

242.5

[M+Na]+

636.21502

241.7

[M-H]-

612.21852

251.8

[M+NH4]+

631.25962

241.7

[M+K]+

652.18896

240.8

[M+H-H2O]+

596.22306

231.4

[M+HCOO]-

658.22400

250.9

[M+CH3COO]-

672.23965

264.6

[M+Na-2H]-

634.20047

237.5

[M]+

613.22525

246.2

[M]-

613.22635

246.2

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

Chembl219696

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe