PubChemLite - 3-quinolinecarboxylic acid, 6-fluoro-1,4-dihydro-7-[3-methyl-4-(3-methylphenyl)-1-piperazinyl]-4-oxo-1-[4-(1h-1,2,4-triazol-1-ylmethyl)phenyl]- (C31H29FN6O3)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1C2=CC=CC(=C2)C)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)CN6C=NC=N6)F

InChI

InChI=1S/C31H29FN6O3/c1-20-4-3-5-24(12-20)37-11-10-35(15-21(37)2)29-14-28-25(13-27(29)32)30(39)26(31(40)41)17-38(28)23-8-6-22(7-9-23)16-36-19-33-18-34-36/h3-9,12-14,17-19,21H,10-11,15-16H2,1-2H3,(H,40,41)

InChIKey

QQABMOOPKWTJRD-UHFFFAOYSA-N

Compound name

6-fluoro-7-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinoline-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]+	553.23578	239.5
[M+Na]+	575.21772	247.6
[M-H]-	551.22122	246.5
[M+NH4]+	570.26232	236.8
[M+K]+	591.19166	236.9
[M+H-H2O]+	535.22576	222.7
[M+HCOO]-	597.22670	247.1
[M+CH3COO]-	611.24235	243.3
[M+Na-2H]-	573.20317	234.3
[M]+	552.22795	238.1
[M]-	552.22905	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.23578

239.5

[M+Na]+

575.21772

247.6

[M-H]-

551.22122

246.5

[M+NH4]+

570.26232

236.8

[M+K]+

591.19166

236.9

[M+H-H2O]+

535.22576

222.7

[M+HCOO]-

597.22670

247.1

[M+CH3COO]-

611.24235

243.3

[M+Na-2H]-

573.20317

234.3

[M]+

552.22795

238.1

[M]-

552.22905

238.1

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

3-quinolinecarboxylic acid, 6-fluoro-1,4-dihydro-7-[3-methyl-4-(3-methylphenyl)-1-piperazinyl]-4-oxo-1-[4-(1h-1,2,4-triazol-1-ylmethyl)phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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