PubChemLite - 3-quinolinecarboxylic acid, 8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-1,4-dihydro-7-(octahydro-6h-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo- (C20H20ClF2N3O3)

Structural Information

Molecular Formula

SMILES

C1CC2CN(CC2NC1)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5F)F

InChI

InChI=1S/C20H20ClF2N3O3/c21-16-17-10(19(27)11(20(28)29)7-26(17)15-5-12(15)22)4-13(23)18(16)25-6-9-2-1-3-24-14(9)8-25/h4,7,9,12,14-15,24H,1-3,5-6,8H2,(H,28,29)

InChIKey

ZDPLPOMFUAGZPN-UHFFFAOYSA-N

Compound name

7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-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]+	424.12340	198.0
[M+Na]+	446.10534	208.6
[M-H]-	422.10884	200.3
[M+NH4]+	441.14994	202.9
[M+K]+	462.07928	198.2
[M+H-H2O]+	406.11338	188.2
[M+HCOO]-	468.11432	201.2
[M+CH3COO]-	482.12997	204.4
[M+Na-2H]-	444.09079	192.7
[M]+	423.11557	196.4
[M]-	423.11667	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.12340

198.0

[M+Na]+

446.10534

208.6

[M-H]-

422.10884

200.3

[M+NH4]+

441.14994

202.9

[M+K]+

462.07928

198.2

[M+H-H2O]+

406.11338

188.2

[M+HCOO]-

468.11432

201.2

[M+CH3COO]-

482.12997

204.4

[M+Na-2H]-

444.09079

192.7

[M]+

423.11557

196.4

[M]-

423.11667

196.4

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

3-quinolinecarboxylic acid, 8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-1,4-dihydro-7-(octahydro-6h-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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