PubChemLite - Chembl4638593 (C23H25FN4O4S)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C/C(=N/OC)/C4=CC=CS4)F)C(=O)O

InChI

InChI=1S/C23H25FN4O4S/c1-3-27-13-16(23(30)31)22(29)15-11-17(24)20(12-19(15)27)28-8-6-26(7-9-28)14-18(25-32-2)21-5-4-10-33-21/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,30,31)/b25-18-

InChIKey

ZNEOMXNEZYPIDM-BWAHOGKJSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[(2Z)-2-methoxyimino-2-thiophen-2-ylethyl]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]+	473.16533	210.3
[M+Na]+	495.14727	217.5
[M-H]-	471.15077	216.0
[M+NH4]+	490.19187	217.1
[M+K]+	511.12121	211.4
[M+H-H2O]+	455.15531	199.4
[M+HCOO]-	517.15625	220.9
[M+CH3COO]-	531.17190	236.7
[M+Na-2H]-	493.13272	206.7
[M]+	472.15750	213.6
[M]-	472.15860	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.16533

210.3

[M+Na]+

495.14727

217.5

[M-H]-

471.15077

216.0

[M+NH4]+

490.19187

217.1

[M+K]+

511.12121

211.4

[M+H-H2O]+

455.15531

199.4

[M+HCOO]-

517.15625

220.9

[M+CH3COO]-

531.17190

236.7

[M+Na-2H]-

493.13272

206.7

[M]+

472.15750

213.6

[M]-

472.15860

213.6

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

Chembl4638593

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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