PubChemLite - Schembl13209894 (C28H24N4O7S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC(=O)C1=CC=CC(=C1)CN2C3=C(C4=CC=CC=C4C=C3)C(=C2C(=O)NS(=O)(=O)C)C5=CC=CNC5=O

InChI

InChI=1S/C28H24N4O7S2/c1-40(36,37)30-26(33)19-9-5-7-17(15-19)16-32-22-13-12-18-8-3-4-10-20(18)23(22)24(21-11-6-14-29-27(21)34)25(32)28(35)31-41(2,38)39/h3-15H,16H2,1-2H3,(H,29,34)(H,30,33)(H,31,35)

InChIKey

OWMKCPHWSIHDPF-UHFFFAOYSA-N

Compound name

N-methylsulfonyl-3-[[3-(methylsulfonylcarbamoyl)phenyl]methyl]-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]+	593.11592	236.2
[M+Na]+	615.09786	242.7
[M-H]-	591.10136	243.6
[M+NH4]+	610.14246	238.7
[M+K]+	631.07180	236.8
[M+H-H2O]+	575.10590	228.4
[M+HCOO]-	637.10684	243.4
[M+CH3COO]-	651.12249	254.2
[M+Na-2H]-	613.08331	242.5
[M]+	592.10809	242.9
[M]-	592.10919	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.11592

236.2

[M+Na]+

615.09786

242.7

[M-H]-

591.10136

243.6

[M+NH4]+

610.14246

238.7

[M+K]+

631.07180

236.8

[M+H-H2O]+

575.10590

228.4

[M+HCOO]-

637.10684

243.4

[M+CH3COO]-

651.12249

254.2

[M+Na-2H]-

613.08331

242.5

[M]+

592.10809

242.9

[M]-

592.10919

242.9

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

Schembl13209894

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe