PubChemLite - 3-quinolinecarboxylic acid, 8-chloro-6-fluoro-1,4-dihydro-7-[4-(2-methoxyphenyl)-1-piperazinyl]-1-[4-(4-morpholinylmethyl)phenyl]-4-oxo- (C32H32ClFN4O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2CCN(CC2)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)CN6CCOCC6)F

InChI

InChI=1S/C32H32ClFN4O5/c1-42-27-5-3-2-4-26(27)36-10-12-37(13-11-36)30-25(34)18-23-29(28(30)33)38(20-24(31(23)39)32(40)41)22-8-6-21(7-9-22)19-35-14-16-43-17-15-35/h2-9,18,20H,10-17,19H2,1H3,(H,40,41)

InChIKey

SCXWSEISVYGUQX-UHFFFAOYSA-N

Compound name

8-chloro-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-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]+	607.21178	249.0
[M+Na]+	629.19372	253.5
[M-H]-	605.19722	256.3
[M+NH4]+	624.23832	243.8
[M+K]+	645.16766	246.4
[M+H-H2O]+	589.20176	231.0
[M+HCOO]-	651.20270	247.5
[M+CH3COO]-	665.21835	250.9
[M+Na-2H]-	627.17917	242.8
[M]+	606.20395	246.5
[M]-	606.20505	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.21178

249.0

[M+Na]+

629.19372

253.5

[M-H]-

605.19722

256.3

[M+NH4]+

624.23832

243.8

[M+K]+

645.16766

246.4

[M+H-H2O]+

589.20176

231.0

[M+HCOO]-

651.20270

247.5

[M+CH3COO]-

665.21835

250.9

[M+Na-2H]-

627.17917

242.8

[M]+

606.20395

246.5

[M]-

606.20505

246.5

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

3-quinolinecarboxylic acid, 8-chloro-6-fluoro-1,4-dihydro-7-[4-(2-methoxyphenyl)-1-piperazinyl]-1-[4-(4-morpholinylmethyl)phenyl]-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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