PubChemLite - Chembl211110 (C25H19FN4O3)

Structural Information

Molecular Formula

SMILES

C1C2=C(C(=C3C(=C2C(=O)NCC4=CC=CC=N4)C=CC=N3)O)C(=O)N1CC5=CC=C(C=C5)F

InChI

InChI=1S/C25H19FN4O3/c26-16-8-6-15(7-9-16)13-30-14-19-20(24(32)29-12-17-4-1-2-10-27-17)18-5-3-11-28-22(18)23(31)21(19)25(30)33/h1-11,31H,12-14H2,(H,29,32)

InChIKey

OUVKQCAXDVOIIT-UHFFFAOYSA-N

Compound name

7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-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]+	443.15138	205.8
[M+Na]+	465.13332	213.8
[M-H]-	441.13682	211.3
[M+NH4]+	460.17792	213.0
[M+K]+	481.10726	205.6
[M+H-H2O]+	425.14136	193.1
[M+HCOO]-	487.14230	220.3
[M+CH3COO]-	501.15795	213.1
[M+Na-2H]-	463.11877	206.7
[M]+	442.14355	205.2
[M]-	442.14465	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.15138

205.8

[M+Na]+

465.13332

213.8

[M-H]-

441.13682

211.3

[M+NH4]+

460.17792

213.0

[M+K]+

481.10726

205.6

[M+H-H2O]+

425.14136

193.1

[M+HCOO]-

487.14230

220.3

[M+CH3COO]-

501.15795

213.1

[M+Na-2H]-

463.11877

206.7

[M]+

442.14355

205.2

[M]-

442.14465

205.2

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

Chembl211110

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe