PubChemLite - 3-quinolinecarboxylic acid, 7-[(1r,5s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-8-methoxy-4-oxo- (C22H18F3N3O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3C[C@@H]4[C@H](C3)C4N)F)C(=O)C(=CN2C5=C(C=C(C=C5)F)F)C(=O)O

InChI

InChI=1S/C22H18F3N3O4/c1-32-21-18-10(5-15(25)19(21)27-6-11-12(7-27)17(11)26)20(29)13(22(30)31)8-28(18)16-3-2-9(23)4-14(16)24/h2-5,8,11-12,17H,6-7,26H2,1H3,(H,30,31)/t11-,12+,17?

InChIKey

ISXZCLGYOPMIEO-GTKHYJCHSA-N

Compound name

7-[(1R,5S)-6-amino-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]+	446.13222	201.1
[M+Na]+	468.11416	214.0
[M-H]-	444.11766	206.2
[M+NH4]+	463.15876	206.3
[M+K]+	484.08810	204.6
[M+H-H2O]+	428.12220	190.7
[M+HCOO]-	490.12314	214.2
[M+CH3COO]-	504.13879	209.2
[M+Na-2H]-	466.09961	196.9
[M]+	445.12439	203.2
[M]-	445.12549	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.13222

201.1

[M+Na]+

468.11416

214.0

[M-H]-

444.11766

206.2

[M+NH4]+

463.15876

206.3

[M+K]+

484.08810

204.6

[M+H-H2O]+

428.12220

190.7

[M+HCOO]-

490.12314

214.2

[M+CH3COO]-

504.13879

209.2

[M+Na-2H]-

466.09961

196.9

[M]+

445.12439

203.2

[M]-

445.12549

203.2

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-amino-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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