PubChemLite - Nemonoxacin (C20H25N3O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H](CN(C1)C2=C(C3=C(C=C2)C(=O)C(=CN3C4CC4)C(=O)O)OC)N

InChI

InChI=1S/C20H25N3O4/c1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)/t11-,12-/m0/s1

InChIKey

AVPQPGFLVZTJOR-RYUDHWBXSA-N

Compound name

7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-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]+	372.19178	192.1
[M+Na]+	394.17372	200.9
[M-H]-	370.17722	198.6
[M+NH4]+	389.21832	197.1
[M+K]+	410.14766	194.3
[M+H-H2O]+	354.18176	183.1
[M+HCOO]-	416.18270	206.4
[M+CH3COO]-	430.19835	223.2
[M+Na-2H]-	392.15917	190.4
[M]+	371.18395	193.0
[M]-	371.18505	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.19178

192.1

[M+Na]+

394.17372

200.9

[M-H]-

370.17722

198.6

[M+NH4]+

389.21832

197.1

[M+K]+

410.14766

194.3

[M+H-H2O]+

354.18176

183.1

[M+HCOO]-

416.18270

206.4

[M+CH3COO]-

430.19835

223.2

[M+Na-2H]-

392.15917

190.4

[M]+

371.18395

193.0

[M]-

371.18505

193.0

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

Nemonoxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe