PubChemLite - Schembl4713049 (C20H21F2N3O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3CCNC4(C3)CC4)F)C(=O)C(=CN2[C@@H]5C[C@@H]5F)C(=O)O

InChI

InChI=1S/C20H21F2N3O4/c1-29-18-15-10(17(26)11(19(27)28)8-25(15)14-7-12(14)21)6-13(22)16(18)24-5-4-23-20(9-24)2-3-20/h6,8,12,14,23H,2-5,7,9H2,1H3,(H,27,28)/t12-,14+/m0/s1

InChIKey

YYBGAXJFKJWLAS-GXTWGEPZSA-N

Compound name

7-(4,7-diazaspiro[2.5]octan-7-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	207.7
[M+Na]+	428.13924	216.2
[M-H]-	404.14274	210.8
[M+NH4]+	423.18384	206.6
[M+K]+	444.11318	209.6
[M+H-H2O]+	388.14728	198.8
[M+HCOO]-	450.14822	214.5
[M+CH3COO]-	464.16387	211.9
[M+Na-2H]-	426.12469	203.9
[M]+	405.14947	208.1
[M]-	405.15057	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.15730

207.7

[M+Na]+

428.13924

216.2

[M-H]-

404.14274

210.8

[M+NH4]+

423.18384

206.6

[M+K]+

444.11318

209.6

[M+H-H2O]+

388.14728

198.8

[M+HCOO]-

450.14822

214.5

[M+CH3COO]-

464.16387

211.9

[M+Na-2H]-

426.12469

203.9

[M]+

405.14947

208.1

[M]-

405.15057

208.1

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

Schembl4713049

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe