PubChemLite - Schembl4763114 (C24H26FN5O5S)

Structural Information

Molecular Formula

SMILES

CC(C)NC(=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/C24H26FN5O5S/c1-14(2)28-23(32)18-12-16(25)8-7-15(18)13-27-24(33)20-21(31)19-17(6-5-9-26-19)22(29-20)30-10-3-4-11-36(30,34)35/h5-9,12,14,31H,3-4,10-11,13H2,1-2H3,(H,27,33)(H,28,32)

InChIKey

IALYYANLWUGXLF-UHFFFAOYSA-N

Compound name

5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(propan-2-ylcarbamoyl)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]+	516.17118	215.8
[M+Na]+	538.15312	220.6
[M-H]-	514.15662	219.0
[M+NH4]+	533.19772	219.3
[M+K]+	554.12706	215.2
[M+H-H2O]+	498.16116	204.5
[M+HCOO]-	560.16210	222.5
[M+CH3COO]-	574.17775	245.4
[M+Na-2H]-	536.13857	216.0
[M]+	515.16335	215.3
[M]-	515.16445	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.17118

215.8

[M+Na]+

538.15312

220.6

[M-H]-

514.15662

219.0

[M+NH4]+

533.19772

219.3

[M+K]+

554.12706

215.2

[M+H-H2O]+

498.16116

204.5

[M+HCOO]-

560.16210

222.5

[M+CH3COO]-

574.17775

245.4

[M+Na-2H]-

536.13857

216.0

[M]+

515.16335

215.3

[M]-

515.16445

215.3

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

Schembl4763114

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe