1-cyclopropyl-6-fluoro-7-[[(2s,3s)-2-formylpiperidin-3-yl]methylamino]-8-methoxy-4-oxoquinoline-3-carboxylic acid (C21H24FN3O5)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1NC[C@@H]3CCCN[C@@H]3C=O)F)C(=O)C(=CN2C4CC4)C(=O)O

InChI

InChI=1S/C21H24FN3O5/c1-30-20-17(24-8-11-3-2-6-23-16(11)10-26)15(22)7-13-18(20)25(12-4-5-12)9-14(19(13)27)21(28)29/h7,9-12,16,23-24H,2-6,8H2,1H3,(H,28,29)/t11-,16+/m0/s1

InChIKey

UWBQRUXQZVMIIY-MEDUHNTESA-N

Compound name

1-cyclopropyl-6-fluoro-7-[[(2S,3S)-2-formylpiperidin-3-yl]methylamino]-8-methoxy-4-oxoquinoline-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]+	418.177276	198.3
[M+Na]+	440.159218	206.2
[M-H]-	416.162724	202.4
[M+NH4]+	435.203823	200.8
[M+K]+	456.133158	198.5
[M+H-H2O]+	400.167260	188.4
[M+HCOO]-	462.168201	210.7
[M+CH3COO]-	476.183851	228.5
[M+Na-2H]-	438.144666	196.5
[M]+	417.16945142	198.5
[M]-	417.17054858	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.177276

198.3

[M+Na]+

440.159218

206.2

[M-H]-

416.162724

202.4

[M+NH4]+

435.203823

200.8

[M+K]+

456.133158

198.5

[M+H-H2O]+

400.167260

188.4

[M+HCOO]-

462.168201

210.7

[M+CH3COO]-

476.183851

228.5

[M+Na-2H]-

438.144666

196.5

[M]+

417.16945142

198.5

[M]-

417.17054858

198.5

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

1-cyclopropyl-6-fluoro-7-[[(2s,3s)-2-formylpiperidin-3-yl]methylamino]-8-methoxy-4-oxoquinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe