PubChemLite - Schembl8125341 (C24H28FN3O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3CC4C5CCC(C4C3)(CC5)N)F)C(=O)C(=CN2C6CC6)C(=O)O

InChI

InChI=1S/C24H28FN3O4/c1-32-22-19-14(21(29)16(23(30)31)10-28(19)13-2-3-13)8-18(25)20(22)27-9-15-12-4-6-24(26,7-5-12)17(15)11-27/h8,10,12-13,15,17H,2-7,9,11,26H2,1H3,(H,30,31)

InChIKey

NAOPTYSEWWBROH-UHFFFAOYSA-N

Compound name

7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-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]+	442.21368	198.5
[M+Na]+	464.19562	204.8
[M-H]-	440.19912	199.0
[M+NH4]+	459.24022	208.0
[M+K]+	480.16956	197.5
[M+H-H2O]+	424.20366	189.3
[M+HCOO]-	486.20460	200.3
[M+CH3COO]-	500.22025	203.6
[M+Na-2H]-	462.18107	199.1
[M]+	441.20585	200.6
[M]-	441.20695	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.21368

198.5

[M+Na]+

464.19562

204.8

[M-H]-

440.19912

199.0

[M+NH4]+

459.24022

208.0

[M+K]+

480.16956

197.5

[M+H-H2O]+

424.20366

189.3

[M+HCOO]-

486.20460

200.3

[M+CH3COO]-

500.22025

203.6

[M+Na-2H]-

462.18107

199.1

[M]+

441.20585

200.6

[M]-

441.20695

200.6

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

Schembl8125341

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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