PubChemLite - Schembl4766011 (C21H22FN5O5S)

Structural Information

Molecular Formula

SMILES

CN(C)C(=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/C21H22FN5O5S/c1-26(2)21(30)15-10-13(22)8-7-12(15)11-24-20(29)17-18(28)16-14(6-5-9-23-16)19(25-17)27(3)33(4,31)32/h5-10,28H,11H2,1-4H3,(H,24,29)

InChIKey

ZQQYEYLUHHVDMD-UHFFFAOYSA-N

Compound name

N-[[2-(dimethylcarbamoyl)-4-fluorophenyl]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]+	476.13985	207.8
[M+Na]+	498.12179	213.6
[M-H]-	474.12529	212.9
[M+NH4]+	493.16639	213.7
[M+K]+	514.09573	211.0
[M+H-H2O]+	458.12983	197.1
[M+HCOO]-	520.13077	220.9
[M+CH3COO]-	534.14642	246.3
[M+Na-2H]-	496.10724	209.9
[M]+	475.13202	213.0
[M]-	475.13312	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.13985

207.8

[M+Na]+

498.12179

213.6

[M-H]-

474.12529

212.9

[M+NH4]+

493.16639

213.7

[M+K]+

514.09573

211.0

[M+H-H2O]+

458.12983

197.1

[M+HCOO]-

520.13077

220.9

[M+CH3COO]-

534.14642

246.3

[M+Na-2H]-

496.10724

209.9

[M]+

475.13202

213.0

[M]-

475.13312

213.0

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

Schembl4766011

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe