PubChemLite - 354812-25-2 (C20H23F2N3O5)

Structural Information

Molecular Formula

SMILES

COCC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)[C@@H]4C[C@@H]4F)F

InChI

InChI=1S/C20H23F2N3O5/c1-29-9-10-7-24(4-3-23-10)17-14(22)5-11-16(19(17)30-2)25(15-6-13(15)21)8-12(18(11)26)20(27)28/h5,8,10,13,15,23H,3-4,6-7,9H2,1-2H3,(H,27,28)/t10?,13-,15+/m0/s1

InChIKey

ZEWOIGNJFHJDTL-HQPFYNDMSA-N

Compound name

6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-[3-(methoxymethyl)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]+	424.16786	204.3
[M+Na]+	446.14980	213.9
[M-H]-	422.15330	206.1
[M+NH4]+	441.19440	205.7
[M+K]+	462.12374	205.8
[M+H-H2O]+	406.15784	192.8
[M+HCOO]-	468.15878	213.2
[M+CH3COO]-	482.17443	227.6
[M+Na-2H]-	444.13525	200.4
[M]+	423.16003	205.0
[M]-	423.16113	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.16786

204.3

[M+Na]+

446.14980

213.9

[M-H]-

422.15330

206.1

[M+NH4]+

441.19440

205.7

[M+K]+

462.12374

205.8

[M+H-H2O]+

406.15784

192.8

[M+HCOO]-

468.15878

213.2

[M+CH3COO]-

482.17443

227.6

[M+Na-2H]-

444.13525

200.4

[M]+

423.16003

205.0

[M]-

423.16113

205.0

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

354812-25-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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