PubChemLite - Schembl4768982 (C20H20FN5O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H20FN5O5S/c1-22-19(28)14-9-12(21)7-6-11(14)10-24-20(29)16-17(27)15-13(5-4-8-23-15)18(25-16)26(2)32(3,30)31/h4-9,27H,10H2,1-3H3,(H,22,28)(H,24,29)

InChIKey

VYPQWAVDQALNKV-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(methylcarbamoyl)phenyl]methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]-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]+	462.12418	203.8
[M+Na]+	484.10612	210.0
[M-H]-	460.10962	207.6
[M+NH4]+	479.15072	209.7
[M+K]+	500.08006	206.1
[M+H-H2O]+	444.11416	193.3
[M+HCOO]-	506.11510	216.8
[M+CH3COO]-	520.13075	240.5
[M+Na-2H]-	482.09157	206.9
[M]+	461.11635	207.5
[M]-	461.11745	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.12418

203.8

[M+Na]+

484.10612

210.0

[M-H]-

460.10962

207.6

[M+NH4]+

479.15072

209.7

[M+K]+

500.08006

206.1

[M+H-H2O]+

444.11416

193.3

[M+HCOO]-

506.11510

216.8

[M+CH3COO]-

520.13075

240.5

[M+Na-2H]-

482.09157

206.9

[M]+

461.11635

207.5

[M]-

461.11745

207.5

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

Schembl4768982

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe