PubChemLite - Schembl4715547 (C20H21F2N3O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3CCN4CCC3C4)F)C(=O)C(=CN2[C@@H]5C[C@@H]5F)C(=O)O

InChI

InChI=1S/C20H21F2N3O4/c1-29-19-16-11(18(26)12(20(27)28)9-25(16)15-7-13(15)21)6-14(22)17(19)24-5-4-23-3-2-10(24)8-23/h6,9-10,13,15H,2-5,7-8H2,1H3,(H,27,28)/t10?,13-,15+/m0/s1

InChIKey

MKRVVVQMNWACAT-HQPFYNDMSA-N

Compound name

7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-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]+	406.15730	199.8
[M+Na]+	428.13924	210.4
[M-H]-	404.14274	202.5
[M+NH4]+	423.18384	205.7
[M+K]+	444.11318	201.9
[M+H-H2O]+	388.14728	189.5
[M+HCOO]-	450.14822	208.4
[M+CH3COO]-	464.16387	206.9
[M+Na-2H]-	426.12469	196.0
[M]+	405.14947	200.8
[M]-	405.15057	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.15730

199.8

[M+Na]+

428.13924

210.4

[M-H]-

404.14274

202.5

[M+NH4]+

423.18384

205.7

[M+K]+

444.11318

201.9

[M+H-H2O]+

388.14728

189.5

[M+HCOO]-

450.14822

208.4

[M+CH3COO]-

464.16387

206.9

[M+Na-2H]-

426.12469

196.0

[M]+

405.14947

200.8

[M]-

405.15057

200.8

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

Schembl4715547

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe