PubChemLite - Chembl245717 (C23H24FN5O5S)

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)N4CCCCS4(=O)=O)O

InChI

InChI=1S/C23H24FN5O5S/c1-28(2)23(32)17-12-15(24)8-7-14(17)13-26-22(31)19-20(30)18-16(6-5-9-25-18)21(27-19)29-10-3-4-11-35(29,33)34/h5-9,12,30H,3-4,10-11,13H2,1-2H3,(H,26,31)

InChIKey

ZXPCMQIDAHRMPC-UHFFFAOYSA-N

Compound name

N-[[2-(dimethylcarbamoyl)-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]+	502.15550	212.5
[M+Na]+	524.13744	218.2
[M-H]-	500.14094	217.1
[M+NH4]+	519.18204	217.2
[M+K]+	540.11138	213.5
[M+H-H2O]+	484.14548	200.9
[M+HCOO]-	546.14642	220.9
[M+CH3COO]-	560.16207	244.5
[M+Na-2H]-	522.12289	213.3
[M]+	501.14767	213.3
[M]-	501.14877	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.15550

212.5

[M+Na]+

524.13744

218.2

[M-H]-

500.14094

217.1

[M+NH4]+

519.18204

217.2

[M+K]+

540.11138

213.5

[M+H-H2O]+

484.14548

200.9

[M+HCOO]-

546.14642

220.9

[M+CH3COO]-

560.16207

244.5

[M+Na-2H]-

522.12289

213.3

[M]+

501.14767

213.3

[M]-

501.14877

213.3

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

Chembl245717

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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