PubChemLite - Schembl8803108 (C28H24FN7O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H24FN7O3/c29-24-16-22-25(37)23(28(38)39)18-36(21-8-6-19(7-9-21)17-35-11-10-30-32-35)26(22)31-27(24)34-14-12-33(13-15-34)20-4-2-1-3-5-20/h1-11,16,18H,12-15,17H2,(H,38,39)

InChIKey

YRHCIIUKURIUES-UHFFFAOYSA-N

Compound name

6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[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]+	526.19972	227.7
[M+Na]+	548.18166	235.4
[M-H]-	524.18516	233.1
[M+NH4]+	543.22626	224.2
[M+K]+	564.15560	224.6
[M+H-H2O]+	508.18970	210.6
[M+HCOO]-	570.19064	235.0
[M+CH3COO]-	584.20629	231.4
[M+Na-2H]-	546.16711	225.6
[M]+	525.19189	225.0
[M]-	525.19299	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.19972

227.7

[M+Na]+

548.18166

235.4

[M-H]-

524.18516

233.1

[M+NH4]+

543.22626

224.2

[M+K]+

564.15560

224.6

[M+H-H2O]+

508.18970

210.6

[M+HCOO]-

570.19064

235.0

[M+CH3COO]-

584.20629

231.4

[M+Na-2H]-

546.16711

225.6

[M]+

525.19189

225.0

[M]-

525.19299

225.0

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

Schembl8803108

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe