PubChemLite - Chembl384436 (C31H37N3O7S)

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)O)S(=O)(=O)C4=CC=C(C=C4)OC

InChI

InChI=1S/C31H37N3O7S/c1-22(2)19-33(42(38,39)26-16-14-25(40-3)15-17-26)20-28(35)27(18-23-10-6-4-7-11-23)32-30(36)29-21-34(31(37)41-29)24-12-8-5-9-13-24/h4-17,22,27-29,35H,18-21H2,1-3H3,(H,32,36)/t27-,28+,29-/m0/s1

InChIKey

IGYIMSLYOKOAJR-NHKHRBQYSA-N

Compound name

(5S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-3-phenyl-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]+	596.24248	239.2
[M+Na]+	618.22442	237.5
[M-H]-	594.22792	249.6
[M+NH4]+	613.26902	238.9
[M+K]+	634.19836	237.0
[M+H-H2O]+	578.23246	228.9
[M+HCOO]-	640.23340	248.7
[M+CH3COO]-	654.24905	260.7
[M+Na-2H]-	616.20987	235.3
[M]+	595.23465	243.4
[M]-	595.23575	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.24248

239.2

[M+Na]+

618.22442

237.5

[M-H]-

594.22792

249.6

[M+NH4]+

613.26902

238.9

[M+K]+

634.19836

237.0

[M+H-H2O]+

578.23246

228.9

[M+HCOO]-

640.23340

248.7

[M+CH3COO]-

654.24905

260.7

[M+Na-2H]-

616.20987

235.3

[M]+

595.23465

243.4

[M]-

595.23575

243.4

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

Chembl384436

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe