PubChemLite - 1,8-naphthyridine-3-carboxylic acid, 1,4-dihydro-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(3-(methylamino)-1-pyrrolidinyl)-4-oxo-, monohydrochloride, (s)- (C21H19F3N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)C(=CN(C2=NC(=C1F)N3CC[C@@H](C3)NC)C4=C(C=C(C=C4)F)F)C(=O)O

InChI

InChI=1S/C21H19F3N4O3/c1-10-16-18(29)13(21(30)31)9-28(15-4-3-11(22)7-14(15)23)19(16)26-20(17(10)24)27-6-5-12(8-27)25-2/h3-4,7,9,12,25H,5-6,8H2,1-2H3,(H,30,31)/t12-/m0/s1

InChIKey

KYAVKPXIGLXUPY-LBPRGKRZSA-N

Compound name

1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

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]+	433.14821	202.6
[M+Na]+	455.13015	213.1
[M-H]-	431.13365	205.7
[M+NH4]+	450.17475	210.4
[M+K]+	471.10409	205.4
[M+H-H2O]+	415.13819	189.8
[M+HCOO]-	477.13913	215.3
[M+CH3COO]-	491.15478	232.9
[M+Na-2H]-	453.11560	198.2
[M]+	432.14038	200.1
[M]-	432.14148	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.14821

202.6

[M+Na]+

455.13015

213.1

[M-H]-

431.13365

205.7

[M+NH4]+

450.17475

210.4

[M+K]+

471.10409

205.4

[M+H-H2O]+

415.13819

189.8

[M+HCOO]-

477.13913

215.3

[M+CH3COO]-

491.15478

232.9

[M+Na-2H]-

453.11560

198.2

[M]+

432.14038

200.1

[M]-

432.14148

200.1

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

1,8-naphthyridine-3-carboxylic acid, 1,4-dihydro-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-7-(3-(methylamino)-1-pyrrolidinyl)-4-oxo-, monohydrochloride, (s)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe