7-[(4as,7as)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-5-hydroxy-8-methoxy-4-oxoquinoline-3-carboxylic acid (C21H24FN3O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C(C2=C1N(C=C(C2=O)C(=O)O)C3CC3)O)F)N4C[C@@H]5CCCN[C@@H]5C4

InChI

InChI=1S/C21H24FN3O5/c1-30-20-16-14(18(26)12(21(28)29)8-25(16)11-4-5-11)19(27)15(22)17(20)24-7-10-3-2-6-23-13(10)9-24/h8,10-11,13,23,27H,2-7,9H2,1H3,(H,28,29)/t10-,13+/m0/s1

InChIKey

PTYHAUPWOIMQHY-GXFFZTMASA-N

Compound name

7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-5-hydroxy-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	201.1
[M+Na]+	440.159218	210.0
[M-H]-	416.162724	203.8
[M+NH4]+	435.203823	204.7
[M+K]+	456.133158	201.3
[M+H-H2O]+	400.167260	192.4
[M+HCOO]-	462.168201	208.1
[M+CH3COO]-	476.183851	207.2
[M+Na-2H]-	438.144666	196.4
[M]+	417.16945142	200.0
[M]-	417.17054858	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.177276

201.1

[M+Na]+

440.159218

210.0

[M-H]-

416.162724

203.8

[M+NH4]+

435.203823

204.7

[M+K]+

456.133158

201.3

[M+H-H2O]+

400.167260

192.4

[M+HCOO]-

462.168201

208.1

[M+CH3COO]-

476.183851

207.2

[M+Na-2H]-

438.144666

196.4

[M]+

417.16945142

200.0

[M]-

417.17054858

200.0

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

7-[(4as,7as)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-5-hydroxy-8-methoxy-4-oxoquinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe