7-[(4z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid (C18H20FN5O5)

Structural Information

Molecular Formula

SMILES

CO/N=C/1\CN(CC1CN)C2=C(C=C3C(=N2)N(C=C(C(=O)O3)C(=O)O)C4CC4)F

InChI

InChI=1S/C18H20FN5O5/c1-28-22-13-8-23(6-9(13)5-20)15-12(19)4-14-16(21-15)24(10-2-3-10)7-11(17(25)26)18(27)29-14/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,25,26)/b22-13+

InChIKey

ZKGXDUROIBIFLO-LPYMAVHISA-N

Compound name

7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-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	193.4
[M+Na]+	428.134058	201.2
[M-H]-	404.137564	201.0
[M+NH4]+	423.178663	196.3
[M+K]+	444.107998	200.8
[M+H-H2O]+	388.142100	182.7
[M+HCOO]-	450.143041	208.1
[M+CH3COO]-	464.158691	229.6
[M+Na-2H]-	426.119506	191.1
[M]+	405.14429142	193.2
[M]-	405.14538858	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.152116

193.4

[M+Na]+

428.134058

201.2

[M-H]-

404.137564

201.0

[M+NH4]+

423.178663

196.3

[M+K]+

444.107998

200.8

[M+H-H2O]+

388.142100

182.7

[M+HCOO]-

450.143041

208.1

[M+CH3COO]-

464.158691

229.6

[M+Na-2H]-

426.119506

191.1

[M]+

405.14429142

193.2

[M]-

405.14538858

193.2

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]-5-cyclopropyl-8-fluoro-2-oxopyrido[3,2-b][1,4]oxazepine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe