PubChemLite - Chembl458530 (C29H23FN4O8)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)[N+](=O)[O-])C(=O)C5COC6=CC=CC=C6O5

InChI

InChI=1S/C29H23FN4O8/c30-17-5-7-18(8-6-17)33-15-20(29(37)38)27(35)19-13-23(34(39)40)22(14-21(19)33)31-9-11-32(12-10-31)28(36)26-16-41-24-3-1-2-4-25(24)42-26/h1-8,13-15,26H,9-12,16H2,(H,37,38)

InChIKey

MXWGQGGIBYHTFO-UHFFFAOYSA-N

Compound name

7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)-6-nitro-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]+	575.15724	232.8
[M+Na]+	597.13918	234.4
[M-H]-	573.14268	240.5
[M+NH4]+	592.18378	227.4
[M+K]+	613.11312	227.7
[M+H-H2O]+	557.14722	220.6
[M+HCOO]-	619.14816	237.1
[M+CH3COO]-	633.16381	249.5
[M+Na-2H]-	595.12463	234.1
[M]+	574.14941	227.7
[M]-	574.15051	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.15724

232.8

[M+Na]+

597.13918

234.4

[M-H]-

573.14268

240.5

[M+NH4]+

592.18378

227.4

[M+K]+

613.11312

227.7

[M+H-H2O]+

557.14722

220.6

[M+HCOO]-

619.14816

237.1

[M+CH3COO]-

633.16381

249.5

[M+Na-2H]-

595.12463

234.1

[M]+

574.14941

227.7

[M]-

574.15051

227.7

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

Chembl458530

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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