PubChemLite - 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-oxo-2-(p-tolyl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid (C26H26FN3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)CN2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C26H26FN3O4/c1-16-2-4-17(5-3-16)24(31)15-28-8-10-29(11-9-28)23-13-22-19(12-21(23)27)25(32)20(26(33)34)14-30(22)18-6-7-18/h2-5,12-14,18H,6-11,15H2,1H3,(H,33,34)

InChIKey

JJAJSEQEQKENDK-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-7-[4-[2-(4-methylphenyl)-2-oxoethyl]piperazin-1-yl]-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]+	464.19801	216.3
[M+Na]+	486.17995	223.9
[M-H]-	462.18345	222.6
[M+NH4]+	481.22455	215.6
[M+K]+	502.15389	215.6
[M+H-H2O]+	446.18799	203.7
[M+HCOO]-	508.18893	226.2
[M+CH3COO]-	522.20458	221.6
[M+Na-2H]-	484.16540	212.2
[M]+	463.19018	215.6
[M]-	463.19128	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.19801

216.3

[M+Na]+

486.17995

223.9

[M-H]-

462.18345

222.6

[M+NH4]+

481.22455

215.6

[M+K]+

502.15389

215.6

[M+H-H2O]+

446.18799

203.7

[M+HCOO]-

508.18893

226.2

[M+CH3COO]-

522.20458

221.6

[M+Na-2H]-

484.16540

212.2

[M]+

463.19018

215.6

[M]-

463.19128

215.6

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

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-oxo-2-(p-tolyl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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