PubChemLite - Schembl7541161 (C29H25F2N5O7)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C(=N\O)/CN2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=C(C=C(C=C5)[N+](=O)[O-])F)F

InChI

InChI=1S/C29H25F2N5O7/c1-43-19-5-2-17(3-6-19)24(32-40)16-33-8-10-34(11-9-33)27-14-26-20(13-23(27)31)28(37)21(29(38)39)15-35(26)25-7-4-18(36(41)42)12-22(25)30/h2-7,12-15,40H,8-11,16H2,1H3,(H,38,39)/b32-24-

InChIKey

LGZAHDCUXHGNTK-TZHWMEPESA-N

Compound name

6-fluoro-1-(2-fluoro-4-nitrophenyl)-7-[4-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-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]+	594.17948	236.9
[M+Na]+	616.16142	239.3
[M-H]-	592.16492	242.1
[M+NH4]+	611.20602	232.9
[M+K]+	632.13536	229.6
[M+H-H2O]+	576.16946	224.8
[M+HCOO]-	638.17040	246.2
[M+CH3COO]-	652.18605	255.5
[M+Na-2H]-	614.14687	236.8
[M]+	593.17165	232.2
[M]-	593.17275	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.17948

236.9

[M+Na]+

616.16142

239.3

[M-H]-

592.16492

242.1

[M+NH4]+

611.20602

232.9

[M+K]+

632.13536

229.6

[M+H-H2O]+

576.16946

224.8

[M+HCOO]-

638.17040

246.2

[M+CH3COO]-

652.18605

255.5

[M+Na-2H]-

614.14687

236.8

[M]+

593.17165

232.2

[M]-

593.17275

232.2

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

Schembl7541161

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe