PubChemLite - Chembl517950 (C24H24N4O5)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1C2=CC=CC=C2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)[N+](=O)[O-]

InChI

InChI=1S/C24H24N4O5/c1-25-9-10-26(14-22(25)15-5-3-2-4-6-15)20-12-19-17(11-21(20)28(32)33)23(29)18(24(30)31)13-27(19)16-7-8-16/h2-6,11-13,16,22H,7-10,14H2,1H3,(H,30,31)

InChIKey

QHJLWYFWLQLCPM-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid

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]+	449.18196	207.0
[M+Na]+	471.16390	212.9
[M-H]-	447.16740	214.8
[M+NH4]+	466.20850	206.1
[M+K]+	487.13784	201.5
[M+H-H2O]+	431.17194	199.7
[M+HCOO]-	493.17288	220.0
[M+CH3COO]-	507.18853	228.0
[M+Na-2H]-	469.14935	208.4
[M]+	448.17413	204.8
[M]-	448.17523	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.18196

207.0

[M+Na]+

471.16390

212.9

[M-H]-

447.16740

214.8

[M+NH4]+

466.20850

206.1

[M+K]+

487.13784

201.5

[M+H-H2O]+

431.17194

199.7

[M+HCOO]-

493.17288

220.0

[M+CH3COO]-

507.18853

228.0

[M+Na-2H]-

469.14935

208.4

[M]+

448.17413

204.8

[M]-

448.17523

204.8

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

Chembl517950

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe