PubChemLite - Chembl465233 (C23H20FN3O7)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12OCCO2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)F)[N+](=O)[O-]

InChI

InChI=1S/C23H20FN3O7/c24-14-1-3-15(4-2-14)26-13-17(22(29)30)21(28)16-11-20(27(31)32)19(12-18(16)26)25-7-5-23(6-8-25)33-9-10-34-23/h1-4,11-13H,5-10H2,(H,29,30)

InChIKey

JKDVURLMKJBJII-UHFFFAOYSA-N

Compound name

7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-fluorophenyl)-6-nitro-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]+	470.13582	206.2
[M+Na]+	492.11776	210.7
[M-H]-	468.12126	214.8
[M+NH4]+	487.16236	210.9
[M+K]+	508.09170	204.2
[M+H-H2O]+	452.12580	198.7
[M+HCOO]-	514.12674	216.7
[M+CH3COO]-	528.14239	225.9
[M+Na-2H]-	490.10321	208.8
[M]+	469.12799	201.9
[M]-	469.12909	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.13582

206.2

[M+Na]+

492.11776

210.7

[M-H]-

468.12126

214.8

[M+NH4]+

487.16236

210.9

[M+K]+

508.09170

204.2

[M+H-H2O]+

452.12580

198.7

[M+HCOO]-

514.12674

216.7

[M+CH3COO]-

528.14239

225.9

[M+Na-2H]-

490.10321

208.8

[M]+

469.12799

201.9

[M]-

469.12909

201.9

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

Chembl465233

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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