PubChemLite - 7-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-cyclopropyl-6-nitro-4-oxo-quinoline-3-carboxylic acid (C24H22ClN3O6)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCC(CC4)(C5=CC=C(C=C5)Cl)O)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C24H22ClN3O6/c25-15-3-1-14(2-4-15)24(32)7-9-26(10-8-24)20-12-19-17(11-21(20)28(33)34)22(29)18(23(30)31)13-27(19)16-5-6-16/h1-4,11-13,16,32H,5-10H2,(H,30,31)

InChIKey

LUUOTOAFRSZKBP-UHFFFAOYSA-N

Compound name

7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-cyclopropyl-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]+	484.12700	204.6
[M+Na]+	506.10894	210.8
[M-H]-	482.11244	212.2
[M+NH4]+	501.15354	205.6
[M+K]+	522.08288	200.7
[M+H-H2O]+	466.11698	199.8
[M+HCOO]-	528.11792	213.0
[M+CH3COO]-	542.13357	228.1
[M+Na-2H]-	504.09439	207.0
[M]+	483.11917	205.0
[M]-	483.12027	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.12700

204.6

[M+Na]+

506.10894

210.8

[M-H]-

482.11244

212.2

[M+NH4]+

501.15354

205.6

[M+K]+

522.08288

200.7

[M+H-H2O]+

466.11698

199.8

[M+HCOO]-

528.11792

213.0

[M+CH3COO]-

542.13357

228.1

[M+Na-2H]-

504.09439

207.0

[M]+

483.11917

205.0

[M]-

483.12027

205.0

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

7-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-cyclopropyl-6-nitro-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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