PubChemLite - Chembl308324 (C24H23F3N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H23F3N4O4/c1-2-30-12-17(24(33)34)23(32)16-11-18(26)22(20(27)21(16)30)31-9-7-29(8-10-31)13-19(28-35)14-3-5-15(25)6-4-14/h3-6,11-12,35H,2,7-10,13H2,1H3,(H,33,34)/b28-19+

InChIKey

HHWPYSHRMQFQFC-TURZUDJPSA-N

Compound name

1-ethyl-6,8-difluoro-7-[4-[(2Z)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]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]+	489.17442	217.8
[M+Na]+	511.15636	225.0
[M-H]-	487.15986	219.2
[M+NH4]+	506.20096	220.6
[M+K]+	527.13030	217.6
[M+H-H2O]+	471.16440	203.1
[M+HCOO]-	533.16534	226.4
[M+CH3COO]-	547.18099	243.0
[M+Na-2H]-	509.14181	213.7
[M]+	488.16659	213.5
[M]-	488.16769	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.17442

217.8

[M+Na]+

511.15636

225.0

[M-H]-

487.15986

219.2

[M+NH4]+

506.20096

220.6

[M+K]+

527.13030

217.6

[M+H-H2O]+

471.16440

203.1

[M+HCOO]-

533.16534

226.4

[M+CH3COO]-

547.18099

243.0

[M+Na-2H]-

509.14181

213.7

[M]+

488.16659

213.5

[M]-

488.16769

213.5

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

Chembl308324

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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