PubChemLite - Chembl209307 (C23H22FN5O4)

Structural Information

Molecular Formula

SMILES

CN(C1=NC(=C(C2=C1C=CC=N2)O)C(=O)NCC3=CC=C(C=C3)F)C(=O)C(=O)N4CCCC4

InChI

InChI=1S/C23H22FN5O4/c1-28(22(32)23(33)29-11-2-3-12-29)20-16-5-4-10-25-17(16)19(30)18(27-20)21(31)26-13-14-6-8-15(24)9-7-14/h4-10,30H,2-3,11-13H2,1H3,(H,26,31)

InChIKey

ISRHJGSNKKPDDC-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl-(2-oxo-2-pyrrolidin-1-ylacetyl)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]+	452.17288	203.9
[M+Na]+	474.15482	207.7
[M-H]-	450.15832	209.4
[M+NH4]+	469.19942	209.8
[M+K]+	490.12876	203.7
[M+H-H2O]+	434.16286	191.9
[M+HCOO]-	496.16380	218.5
[M+CH3COO]-	510.17945	236.0
[M+Na-2H]-	472.14027	202.4
[M]+	451.16505	201.9
[M]-	451.16615	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.17288

203.9

[M+Na]+

474.15482

207.7

[M-H]-

450.15832

209.4

[M+NH4]+

469.19942

209.8

[M+K]+

490.12876

203.7

[M+H-H2O]+

434.16286

191.9

[M+HCOO]-

496.16380

218.5

[M+CH3COO]-

510.17945

236.0

[M+Na-2H]-

472.14027

202.4

[M]+

451.16505

201.9

[M]-

451.16615

201.9

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

Chembl209307

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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