PubChemLite - Schembl4765288 (C21H20FN5O5S)

Structural Information

Molecular Formula

SMILES

C1CCS(=O)(=O)N(C1)C2=NC(=C(C3=C2C=CC=N3)O)C(=O)NCC4=C(C=C(C=C4)F)C(=O)N

InChI

InChI=1S/C21H20FN5O5S/c22-13-6-5-12(15(10-13)19(23)29)11-25-21(30)17-18(28)16-14(4-3-7-24-16)20(26-17)27-8-1-2-9-33(27,31)32/h3-7,10,28H,1-2,8-9,11H2,(H2,23,29)(H,25,30)

InChIKey

LKPJAAOSOWQREL-UHFFFAOYSA-N

Compound name

N-[(2-carbamoyl-4-fluorophenyl)methyl]-5-(1,1-dioxothiazinan-2-yl)-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]+	474.12418	205.1
[M+Na]+	496.10612	211.7
[M-H]-	472.10962	208.2
[M+NH4]+	491.15072	210.0
[M+K]+	512.08006	205.6
[M+H-H2O]+	456.11416	194.0
[M+HCOO]-	518.11510	213.1
[M+CH3COO]-	532.13075	236.2
[M+Na-2H]-	494.09157	206.4
[M]+	473.11635	203.3
[M]-	473.11745	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.12418

205.1

[M+Na]+

496.10612

211.7

[M-H]-

472.10962

208.2

[M+NH4]+

491.15072

210.0

[M+K]+

512.08006

205.6

[M+H-H2O]+

456.11416

194.0

[M+HCOO]-

518.11510

213.1

[M+CH3COO]-

532.13075

236.2

[M+Na-2H]-

494.09157

206.4

[M]+

473.11635

203.3

[M]-

473.11745

203.3

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

Schembl4765288

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe