PubChemLite - Chembl246744 (C23H25N5O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)CC1=CC=CC=C1CNC(=O)C2=C(C3=C(C=CC=N3)C(=N2)N4CCCCS4(=O)=O)O

InChI

InChI=1S/C23H25N5O5S/c1-24-18(29)13-15-7-2-3-8-16(15)14-26-23(31)20-21(30)19-17(9-6-10-25-19)22(27-20)28-11-4-5-12-34(28,32)33/h2-3,6-10,30H,4-5,11-14H2,1H3,(H,24,29)(H,26,31)

InChIKey

HJLDLXIXNPKXRU-UHFFFAOYSA-N

Compound name

5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-N-[[2-[2-(methylamino)-2-oxoethyl]phenyl]methyl]-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]+	484.16493	209.0
[M+Na]+	506.14687	213.9
[M-H]-	482.15037	213.4
[M+NH4]+	501.19147	213.7
[M+K]+	522.12081	208.2
[M+H-H2O]+	466.15491	198.3
[M+HCOO]-	528.15585	218.2
[M+CH3COO]-	542.17150	237.7
[M+Na-2H]-	504.13232	211.7
[M]+	483.15710	209.1
[M]-	483.15820	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.16493

209.0

[M+Na]+

506.14687

213.9

[M-H]-

482.15037

213.4

[M+NH4]+

501.19147

213.7

[M+K]+

522.12081

208.2

[M+H-H2O]+

466.15491

198.3

[M+HCOO]-

528.15585

218.2

[M+CH3COO]-

542.17150

237.7

[M+Na-2H]-

504.13232

211.7

[M]+

483.15710

209.1

[M]-

483.15820

209.1

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

Chembl246744

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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