PubChemLite - Schembl12215171 (C25H19FN6O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=NC=CC3=CC=CC=C32)C(=O)C(=O)C4=CNC5=C(C=CC(=C45)F)C6=NOC=N6

InChI

InChI=1S/C25H19FN6O3/c26-19-6-5-17(23-29-14-35-30-23)21-20(19)18(13-28-21)22(33)25(34)32-11-9-31(10-12-32)24-16-4-2-1-3-15(16)7-8-27-24/h1-8,13-14,28H,9-12H2

InChIKey

OITAYLLRJQKJEH-UHFFFAOYSA-N

Compound name

1-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-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]+	471.15755	207.7
[M+Na]+	493.13949	216.3
[M-H]-	469.14299	214.0
[M+NH4]+	488.18409	209.8
[M+K]+	509.11343	208.7
[M+H-H2O]+	453.14753	194.1
[M+HCOO]-	515.14847	217.1
[M+CH3COO]-	529.16412	214.1
[M+Na-2H]-	491.12494	205.7
[M]+	470.14972	207.1
[M]-	470.15082	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.15755

207.7

[M+Na]+

493.13949

216.3

[M-H]-

469.14299

214.0

[M+NH4]+

488.18409

209.8

[M+K]+

509.11343

208.7

[M+H-H2O]+

453.14753

194.1

[M+HCOO]-

515.14847

217.1

[M+CH3COO]-

529.16412

214.1

[M+Na-2H]-

491.12494

205.7

[M]+

470.14972

207.1

[M]-

470.15082

207.1

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

Schembl12215171

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe