PubChemLite - Schembl4762234 (C22H23FN6O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(C=CC(=C1)F)CNC(=O)C2=C(C3=C(C=CC=N3)C(=N2)N4CCCN(S4(=O)=O)C)O

InChI

InChI=1S/C22H23FN6O5S/c1-24-21(31)16-11-14(23)7-6-13(16)12-26-22(32)18-19(30)17-15(5-3-8-25-17)20(27-18)29-10-4-9-28(2)35(29,33)34/h3,5-8,11,30H,4,9-10,12H2,1-2H3,(H,24,31)(H,26,32)

InChIKey

GWOOXRGXRXFABB-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(methylcarbamoyl)phenyl]methyl]-8-hydroxy-5-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-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]+	503.15074	213.5
[M+Na]+	525.13268	220.4
[M-H]-	501.13618	216.1
[M+NH4]+	520.17728	216.5
[M+K]+	541.10662	214.2
[M+H-H2O]+	485.14072	202.0
[M+HCOO]-	547.14166	220.4
[M+CH3COO]-	561.15731	242.9
[M+Na-2H]-	523.11813	214.7
[M]+	502.14291	213.7
[M]-	502.14401	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.15074

213.5

[M+Na]+

525.13268

220.4

[M-H]-

501.13618

216.1

[M+NH4]+

520.17728

216.5

[M+K]+

541.10662

214.2

[M+H-H2O]+

485.14072

202.0

[M+HCOO]-

547.14166

220.4

[M+CH3COO]-

561.15731

242.9

[M+Na-2H]-

523.11813

214.7

[M]+

502.14291

213.7

[M]-

502.14401

213.7

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

Schembl4762234

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe