PubChemLite - Schembl6442441 (C28H23FN4O6S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C(=O)NS(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C28H23FN4O6S/c29-22-12-11-20(26(35)31-40(38,39)19-9-5-2-6-10-19)24-23(22)21(17-30-24)25(34)28(37)33-15-13-32(14-16-33)27(36)18-7-3-1-4-8-18/h1-12,17,30H,13-16H2,(H,31,35)

InChIKey

VPKCXWASZODJMF-UHFFFAOYSA-N

Compound name

N-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-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]+	563.13954	225.3
[M+Na]+	585.12148	228.6
[M-H]-	561.12498	232.1
[M+NH4]+	580.16608	225.8
[M+K]+	601.09542	223.1
[M+H-H2O]+	545.12952	214.4
[M+HCOO]-	607.13046	231.3
[M+CH3COO]-	621.14611	246.5
[M+Na-2H]-	583.10693	223.9
[M]+	562.13171	224.0
[M]-	562.13281	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.13954

225.3

[M+Na]+

585.12148

228.6

[M-H]-

561.12498

232.1

[M+NH4]+

580.16608

225.8

[M+K]+

601.09542

223.1

[M+H-H2O]+

545.12952

214.4

[M+HCOO]-

607.13046

231.3

[M+CH3COO]-

621.14611

246.5

[M+Na-2H]-

583.10693

223.9

[M]+

562.13171

224.0

[M]-

562.13281

224.0

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

Schembl6442441

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe