PubChemLite - Isatin sulfonamide 34 (C26H24N2O5S)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)C3=O)CC4=CC=CC=C4)COC5=CC=CC=C5

InChI

InChI=1S/C26H24N2O5S/c29-25-23-16-22(13-14-24(23)27(26(25)30)17-19-8-3-1-4-9-19)34(31,32)28-15-7-10-20(28)18-33-21-11-5-2-6-12-21/h1-6,8-9,11-14,16,20H,7,10,15,17-18H2/t20-/m0/s1

InChIKey

PKOUAUWPBMZQCH-FQEVSTJZSA-N

Compound name

1-benzyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

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]+	477.14788	215.4
[M+Na]+	499.12982	222.5
[M-H]-	475.13332	226.9
[M+NH4]+	494.17442	224.9
[M+K]+	515.10376	216.9
[M+H-H2O]+	459.13786	206.7
[M+HCOO]-	521.13880	228.1
[M+CH3COO]-	535.15445	223.7
[M+Na-2H]-	497.11527	212.1
[M]+	476.14005	218.8
[M]-	476.14115	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.14788

215.4

[M+Na]+

499.12982

222.5

[M-H]-

475.13332

226.9

[M+NH4]+

494.17442

224.9

[M+K]+

515.10376

216.9

[M+H-H2O]+

459.13786

206.7

[M+HCOO]-

521.13880

228.1

[M+CH3COO]-

535.15445

223.7

[M+Na-2H]-

497.11527

212.1

[M]+

476.14005

218.8

[M]-

476.14115

218.8

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

Isatin sulfonamide 34

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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