PubChemLite - 3-quinolinecarboxylic acid, 7-[(1r,5s)-6-(aminomethyl)-3-azabicyclo[3.1.0]hex-3-yl]-1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo- (C20H22FN3O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3C[C@@H]4[C@H](C3)C4CN)F)C(=O)C(=CN2C5CC5)C(=O)O

InChI

InChI=1S/C20H22FN3O4/c1-28-19-16-10(18(25)14(20(26)27)8-24(16)9-2-3-9)4-15(21)17(19)23-6-12-11(5-22)13(12)7-23/h4,8-9,11-13H,2-3,5-7,22H2,1H3,(H,26,27)/t11?,12-,13+

InChIKey

KLNSAQFQTTZICD-YHWZYXNKSA-N

Compound name

7-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-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]+	388.16670	195.3
[M+Na]+	410.14864	204.7
[M-H]-	386.15214	201.1
[M+NH4]+	405.19324	197.1
[M+K]+	426.12258	196.5
[M+H-H2O]+	370.15668	188.9
[M+HCOO]-	432.15762	207.5
[M+CH3COO]-	446.17327	201.7
[M+Na-2H]-	408.13409	191.0
[M]+	387.15887	200.0
[M]-	387.15997	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.16670

195.3

[M+Na]+

410.14864

204.7

[M-H]-

386.15214

201.1

[M+NH4]+

405.19324

197.1

[M+K]+

426.12258

196.5

[M+H-H2O]+

370.15668

188.9

[M+HCOO]-

432.15762

207.5

[M+CH3COO]-

446.17327

201.7

[M+Na-2H]-

408.13409

191.0

[M]+

387.15887

200.0

[M]-

387.15997

200.0

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-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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