PubChemLite - 4-{1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1h-pyrrole-3-carbonyl}-n,n-dimethylbenzene-1-sulfonamide (C23H27N3O5S)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1C(C(=C(C2=CC=C(C=C2)S(=O)(=O)N(C)C)O)C(=O)C1=O)C3=CC=CC=C3

InChI

InChI=1S/C23H27N3O5S/c1-24(2)14-15-26-20(16-8-6-5-7-9-16)19(22(28)23(26)29)21(27)17-10-12-18(13-11-17)32(30,31)25(3)4/h5-13,20,27H,14-15H2,1-4H3

InChIKey

BAHGIBAFKSNECJ-UHFFFAOYSA-N

Compound name

4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

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]+	458.17442	207.9
[M+Na]+	480.15636	212.6
[M-H]-	456.15986	217.7
[M+NH4]+	475.20096	217.1
[M+K]+	496.13030	209.4
[M+H-H2O]+	440.16440	199.2
[M+HCOO]-	502.16534	222.8
[M+CH3COO]-	516.18099	239.2
[M+Na-2H]-	478.14181	204.4
[M]+	457.16659	212.0
[M]-	457.16769	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.17442

207.9

[M+Na]+

480.15636

212.6

[M-H]-

456.15986

217.7

[M+NH4]+

475.20096

217.1

[M+K]+

496.13030

209.4

[M+H-H2O]+

440.16440

199.2

[M+HCOO]-

502.16534

222.8

[M+CH3COO]-

516.18099

239.2

[M+Na-2H]-

478.14181

204.4

[M]+

457.16659

212.0

[M]-

457.16769

212.0

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

4-{1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1h-pyrrole-3-carbonyl}-n,n-dimethylbenzene-1-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe