PubChemLite - 8-(difluoromethoxy)-6-fluoro-4-oxo-7-(4-phenyl-3,6-dihydro-2h-pyridin-1-yl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid (C31H24F3N5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CC=C1C2=CC=CC=C2)C3=C(C=C4C(=C3OC(F)F)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)CN6C=NC=N6)F

InChI

InChI=1S/C31H24F3N5O4/c32-25-14-23-26(29(43-31(33)34)27(25)37-12-10-21(11-13-37)20-4-2-1-3-5-20)39(16-24(28(23)40)30(41)42)22-8-6-19(7-9-22)15-38-18-35-17-36-38/h1-10,14,16-18,31H,11-13,15H2,(H,41,42)

InChIKey

SBKPAQFPXFNBGP-UHFFFAOYSA-N

Compound name

8-(difluoromethoxy)-6-fluoro-4-oxo-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-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]+	588.18532	239.5
[M+Na]+	610.16726	247.1
[M-H]-	586.17076	245.3
[M+NH4]+	605.21186	236.2
[M+K]+	626.14120	237.3
[M+H-H2O]+	570.17530	221.5
[M+HCOO]-	632.17624	247.0
[M+CH3COO]-	646.19189	242.9
[M+Na-2H]-	608.15271	234.5
[M]+	587.17749	237.8
[M]-	587.17859	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.18532

239.5

[M+Na]+

610.16726

247.1

[M-H]-

586.17076

245.3

[M+NH4]+

605.21186

236.2

[M+K]+

626.14120

237.3

[M+H-H2O]+

570.17530

221.5

[M+HCOO]-

632.17624

247.0

[M+CH3COO]-

646.19189

242.9

[M+Na-2H]-

608.15271

234.5

[M]+

587.17749

237.8

[M]-

587.17859

237.8

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

8-(difluoromethoxy)-6-fluoro-4-oxo-7-(4-phenyl-3,6-dihydro-2h-pyridin-1-yl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe