PubChemLite - Schembl13209919 (C26H23N5O4S)

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)NC(=O)C1=C(C2=C(N1CC3=CC(=NC=C3)N)C=CC4=CC=CC=C42)C5=CC=CNC5=O

InChI

InChI=1S/C26H23N5O4S/c1-2-36(34,35)30-26(33)24-23(19-8-5-12-29-25(19)32)22-18-7-4-3-6-17(18)9-10-20(22)31(24)15-16-11-13-28-21(27)14-16/h3-14H,2,15H2,1H3,(H2,27,28)(H,29,32)(H,30,33)

InChIKey

USDOHWRBWZZNIT-UHFFFAOYSA-N

Compound name

3-[(2-aminopyridin-4-yl)methyl]-N-ethylsulfonyl-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]+	502.15434	218.9
[M+Na]+	524.13628	228.1
[M-H]-	500.13978	226.1
[M+NH4]+	519.18088	224.2
[M+K]+	540.11022	220.0
[M+H-H2O]+	484.14432	209.3
[M+HCOO]-	546.14526	231.7
[M+CH3COO]-	560.16091	226.0
[M+Na-2H]-	522.12173	222.5
[M]+	501.14651	223.0
[M]-	501.14761	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.15434

218.9

[M+Na]+

524.13628

228.1

[M-H]-

500.13978

226.1

[M+NH4]+

519.18088

224.2

[M+K]+

540.11022

220.0

[M+H-H2O]+

484.14432

209.3

[M+HCOO]-

546.14526

231.7

[M+CH3COO]-

560.16091

226.0

[M+Na-2H]-

522.12173

222.5

[M]+

501.14651

223.0

[M]-

501.14761

223.0

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

Schembl13209919

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe