PubChemLite - 6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,8-naphthyridine-3-carboxylic acid (C28H23F2N7O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=C(C=C2)F)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=CC=C(C=C5)CN6C=NC=N6)C(=O)O)F

InChI

InChI=1S/C28H23F2N7O3/c29-19-3-7-20(8-4-19)34-9-11-35(12-10-34)27-24(30)13-22-25(38)23(28(39)40)15-37(26(22)33-27)21-5-1-18(2-6-21)14-36-17-31-16-32-36/h1-8,13,15-17H,9-12,14H2,(H,39,40)

InChIKey

DWUHKVWADVJMNO-UHFFFAOYSA-N

Compound name

6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,8-naphthyridine-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]+	544.19032	232.4
[M+Na]+	566.17226	241.1
[M-H]-	542.17576	237.0
[M+NH4]+	561.21686	228.5
[M+K]+	582.14620	229.7
[M+H-H2O]+	526.18030	214.6
[M+HCOO]-	588.18124	238.7
[M+CH3COO]-	602.19689	235.9
[M+Na-2H]-	564.15771	228.9
[M]+	543.18249	229.4
[M]-	543.18359	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.19032

232.4

[M+Na]+

566.17226

241.1

[M-H]-

542.17576

237.0

[M+NH4]+

561.21686

228.5

[M+K]+

582.14620

229.7

[M+H-H2O]+

526.18030

214.6

[M+HCOO]-

588.18124

238.7

[M+CH3COO]-

602.19689

235.9

[M+Na-2H]-

564.15771

228.9

[M]+

543.18249

229.4

[M]-

543.18359

229.4

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

6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,8-naphthyridine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe