PubChemLite - 3-quinolinecarboxylic acid, 7-[(1r,5s)-6-(aminomethyl)-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-8-methoxy-4-oxo- (C23H20F3N3O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3C[C@@H]4[C@H](C3)C4CN)F)C(=O)C(=CN2C5=C(C=C(C=C5)F)F)C(=O)O

InChI

InChI=1S/C23H20F3N3O4/c1-33-22-19-11(5-17(26)20(22)28-7-13-12(6-27)14(13)8-28)21(30)15(23(31)32)9-29(19)18-3-2-10(24)4-16(18)25/h2-5,9,12-14H,6-8,27H2,1H3,(H,31,32)/t12?,13-,14+

InChIKey

DYIMECGKYMNBCE-AGUYFDCRSA-N

Compound name

7-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-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]+	460.14788	205.2
[M+Na]+	482.12982	217.6
[M-H]-	458.13332	210.0
[M+NH4]+	477.17442	209.8
[M+K]+	498.10376	208.1
[M+H-H2O]+	442.13786	194.6
[M+HCOO]-	504.13880	217.9
[M+CH3COO]-	518.15445	212.9
[M+Na-2H]-	480.11527	200.5
[M]+	459.14005	207.5
[M]-	459.14115	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.14788

205.2

[M+Na]+

482.12982

217.6

[M-H]-

458.13332

210.0

[M+NH4]+

477.17442

209.8

[M+K]+

498.10376

208.1

[M+H-H2O]+

442.13786

194.6

[M+HCOO]-

504.13880

217.9

[M+CH3COO]-

518.15445

212.9

[M+Na-2H]-

480.11527

200.5

[M]+

459.14005

207.5

[M]-

459.14115

207.5

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

3-quinolinecarboxylic acid, 7-[(1r,5s)-6-(aminomethyl)-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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