PubChemLite - Chembl76138 (C29H25FN4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H25FN4O7/c1-41-21-8-2-18(3-9-21)27(35)17-31-10-12-32(13-11-31)26-15-25-22(14-24(26)30)28(36)23(29(37)38)16-33(25)19-4-6-20(7-5-19)34(39)40/h2-9,14-16H,10-13,17H2,1H3,(H,37,38)

InChIKey

IMIIBGAGKMUQFI-UHFFFAOYSA-N

Compound name

6-fluoro-7-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-1-(4-nitrophenyl)-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]+	561.17798	231.3
[M+Na]+	583.15992	233.6
[M-H]-	559.16342	237.5
[M+NH4]+	578.20452	228.6
[M+K]+	599.13386	224.1
[M+H-H2O]+	543.16796	219.9
[M+HCOO]-	605.16890	240.6
[M+CH3COO]-	619.18455	247.1
[M+Na-2H]-	581.14537	231.1
[M]+	560.17015	227.6
[M]-	560.17125	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.17798

231.3

[M+Na]+

583.15992

233.6

[M-H]-

559.16342

237.5

[M+NH4]+

578.20452

228.6

[M+K]+

599.13386

224.1

[M+H-H2O]+

543.16796

219.9

[M+HCOO]-

605.16890

240.6

[M+CH3COO]-

619.18455

247.1

[M+Na-2H]-

581.14537

231.1

[M]+

560.17015

227.6

[M]-

560.17125

227.6

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

Chembl76138

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe