PubChemLite - Chembl245719 (C22H22FN5O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(C=CC(=C1)F)CNC(=O)C2=C(C3=C(C=CC=N3)C(=N2)N4CCCCS4(=O)=O)O

InChI

InChI=1S/C22H22FN5O5S/c1-24-21(30)16-11-14(23)7-6-13(16)12-26-22(31)18-19(29)17-15(5-4-8-25-17)20(27-18)28-9-2-3-10-34(28,32)33/h4-8,11,29H,2-3,9-10,12H2,1H3,(H,24,30)(H,26,31)

InChIKey

KBXRRIUYQIDSON-UHFFFAOYSA-N

Compound name

5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylcarbamoyl)phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide

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]+	488.13985	208.7
[M+Na]+	510.12179	214.9
[M-H]-	486.12529	212.2
[M+NH4]+	505.16639	213.4
[M+K]+	526.09573	209.0
[M+H-H2O]+	470.12983	197.4
[M+HCOO]-	532.13077	217.1
[M+CH3COO]-	546.14642	238.8
[M+Na-2H]-	508.10724	210.6
[M]+	487.13202	208.0
[M]-	487.13312	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.13985

208.7

[M+Na]+

510.12179

214.9

[M-H]-

486.12529

212.2

[M+NH4]+

505.16639

213.4

[M+K]+

526.09573

209.0

[M+H-H2O]+

470.12983

197.4

[M+HCOO]-

532.13077

217.1

[M+CH3COO]-

546.14642

238.8

[M+Na-2H]-

508.10724

210.6

[M]+

487.13202

208.0

[M]-

487.13312

208.0

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

Chembl245719

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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