PubChemLite - 1,6-naphthyridine-7-carboxamide, n-[(4-fluorophenyl)methyl]-8-hydroxy-5-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-4-pyrimidinyl)- (C22H18FN5O4)

Structural Information

Molecular Formula

SMILES

CN1C(=CC(=O)N(C1=O)C)C2=NC(=C(C3=C2C=CC=N3)O)C(=O)NCC4=CC=C(C=C4)F

InChI

InChI=1S/C22H18FN5O4/c1-27-15(10-16(29)28(2)22(27)32)17-14-4-3-9-24-18(14)20(30)19(26-17)21(31)25-11-12-5-7-13(23)8-6-12/h3-10,30H,11H2,1-2H3,(H,25,31)

InChIKey

CNABPYHXXNLSKX-UHFFFAOYSA-N

Compound name

5-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-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]+	436.14156	207.3
[M+Na]+	458.12350	218.4
[M-H]-	434.12700	211.6
[M+NH4]+	453.16810	211.3
[M+K]+	474.09744	210.7
[M+H-H2O]+	418.13154	193.8
[M+HCOO]-	480.13248	222.4
[M+CH3COO]-	494.14813	215.1
[M+Na-2H]-	456.10895	209.2
[M]+	435.13373	209.4
[M]-	435.13483	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.14156

207.3

[M+Na]+

458.12350

218.4

[M-H]-

434.12700

211.6

[M+NH4]+

453.16810

211.3

[M+K]+

474.09744

210.7

[M+H-H2O]+

418.13154

193.8

[M+HCOO]-

480.13248

222.4

[M+CH3COO]-

494.14813

215.1

[M+Na-2H]-

456.10895

209.2

[M]+

435.13373

209.4

[M]-

435.13483

209.4

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

1,6-naphthyridine-7-carboxamide, n-[(4-fluorophenyl)methyl]-8-hydroxy-5-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-4-pyrimidinyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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