7-[(4z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-6-fluoro-1-(2-hydroxycyclopropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (C18H20FN5O5)

Structural Information

Molecular Formula

SMILES

CO/N=C/1\CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4O)C(=O)O)F

InChI

InChI=1S/C18H20FN5O5/c1-29-22-12-7-23(5-8(12)4-20)17-11(19)2-9-15(26)10(18(27)28)6-24(16(9)21-17)13-3-14(13)25/h2,6,8,13-14,25H,3-5,7,20H2,1H3,(H,27,28)/b22-12+

InChIKey

AZHLGBAGAAUBEJ-WSDLNYQXSA-N

Compound name

7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-6-fluoro-1-(2-hydroxycyclopropyl)-4-oxo-1,8-naphthyridine-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]+	406.152116	195.8
[M+Na]+	428.134058	206.1
[M-H]-	404.137564	201.0
[M+NH4]+	423.178663	199.8
[M+K]+	444.107998	198.3
[M+H-H2O]+	388.142100	187.0
[M+HCOO]-	450.143041	211.7
[M+CH3COO]-	464.158691	229.6
[M+Na-2H]-	426.119506	193.2
[M]+	405.14429142	198.2
[M]-	405.14538858	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.152116

195.8

[M+Na]+

428.134058

206.1

[M-H]-

404.137564

201.0

[M+NH4]+

423.178663

199.8

[M+K]+

444.107998

198.3

[M+H-H2O]+

388.142100

187.0

[M+HCOO]-

450.143041

211.7

[M+CH3COO]-

464.158691

229.6

[M+Na-2H]-

426.119506

193.2

[M]+

405.14429142

198.2

[M]-

405.14538858

198.2

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

7-[(4z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-6-fluoro-1-(2-hydroxycyclopropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe