PubChemLite - Schembl13209905 (C30H23N5O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC3=C2C(=C(N3CC4=CC(=NC=C4)N)C(=O)NS(=O)(=O)C5=CC=C(C=C5)O)C6=CC=CNC6=O

InChI

InChI=1S/C30H23N5O5S/c31-25-16-18(13-15-32-25)17-35-24-12-7-19-4-1-2-5-22(19)26(24)27(23-6-3-14-33-29(23)37)28(35)30(38)34-41(39,40)21-10-8-20(36)9-11-21/h1-16,36H,17H2,(H2,31,32)(H,33,37)(H,34,38)

InChIKey

FCAXESMDLDSIRK-UHFFFAOYSA-N

Compound name

3-[(2-aminopyridin-4-yl)methyl]-N-(4-hydroxyphenyl)sulfonyl-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-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]+	566.14925	230.1
[M+Na]+	588.13119	238.1
[M-H]-	564.13469	239.1
[M+NH4]+	583.17579	231.4
[M+K]+	604.10513	230.1
[M+H-H2O]+	548.13923	219.6
[M+HCOO]-	610.14017	241.1
[M+CH3COO]-	624.15582	235.7
[M+Na-2H]-	586.11664	234.1
[M]+	565.14142	232.8
[M]-	565.14252	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.14925

230.1

[M+Na]+

588.13119

238.1

[M-H]-

564.13469

239.1

[M+NH4]+

583.17579

231.4

[M+K]+

604.10513

230.1

[M+H-H2O]+

548.13923

219.6

[M+HCOO]-

610.14017

241.1

[M+CH3COO]-

624.15582

235.7

[M+Na-2H]-

586.11664

234.1

[M]+

565.14142

232.8

[M]-

565.14252

232.8

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

Schembl13209905

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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