PubChemLite - Chembl359752 (C31H37N3O4S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC(CC1)N2C[C@H](OC2=O)C3=CC=CC=C3)C4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C31H37N3O4S/c1-32(39(36,37)29-15-9-4-10-16-29)23-27(25-11-5-2-6-12-25)17-20-33-21-18-28(19-22-33)34-24-30(38-31(34)35)26-13-7-3-8-14-26/h2-16,27-28,30H,17-24H2,1H3/t27-,30+/m1/s1

InChIKey

ZXOCLNODMLUZQA-OFSOJUDTSA-N

Compound name

N-methyl-N-[(2S)-4-[4-[(5R)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide

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]+	548.25778	230.4
[M+Na]+	570.23972	230.7
[M-H]-	546.24322	243.0
[M+NH4]+	565.28432	231.8
[M+K]+	586.21366	226.6
[M+H-H2O]+	530.24776	218.3
[M+HCOO]-	592.24870	238.6
[M+CH3COO]-	606.26435	235.0
[M+Na-2H]-	568.22517	226.4
[M]+	547.24995	228.8
[M]-	547.25105	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.25778

230.4

[M+Na]+

570.23972

230.7

[M-H]-

546.24322

243.0

[M+NH4]+

565.28432

231.8

[M+K]+

586.21366

226.6

[M+H-H2O]+

530.24776

218.3

[M+HCOO]-

592.24870

238.6

[M+CH3COO]-

606.26435

235.0

[M+Na-2H]-

568.22517

226.4

[M]+

547.24995

228.8

[M]-

547.25105

228.8

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

Chembl359752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe