PubChemLite - Chembl105721 (C24H23F4N3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2CCN(CC2)C3=C(C=C4C(=C3OC(F)F)N(C=C(C4=O)C(=O)O)CCF)F

InChI

InChI=1S/C24H23F4N3O5/c1-35-18-5-3-2-4-17(18)29-8-10-30(11-9-29)20-16(26)12-14-19(22(20)36-24(27)28)31(7-6-25)13-15(21(14)32)23(33)34/h2-5,12-13,24H,6-11H2,1H3,(H,33,34)

InChIKey

DMYNKSPBDUIEEZ-UHFFFAOYSA-N

Compound name

8-(difluoromethoxy)-6-fluoro-1-(2-fluoroethyl)-7-[4-(2-methoxyphenyl)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]+	510.16466	221.0
[M+Na]+	532.14660	228.4
[M-H]-	508.15010	220.9
[M+NH4]+	527.19120	223.0
[M+K]+	548.12054	221.8
[M+H-H2O]+	492.15464	205.0
[M+HCOO]-	554.15558	227.3
[M+CH3COO]-	568.17123	243.5
[M+Na-2H]-	530.13205	215.6
[M]+	509.15683	218.2
[M]-	509.15793	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.16466

221.0

[M+Na]+

532.14660

228.4

[M-H]-

508.15010

220.9

[M+NH4]+

527.19120

223.0

[M+K]+

548.12054

221.8

[M+H-H2O]+

492.15464

205.0

[M+HCOO]-

554.15558

227.3

[M+CH3COO]-

568.17123

243.5

[M+Na-2H]-

530.13205

215.6

[M]+

509.15683

218.2

[M]-

509.15793

218.2

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

Chembl105721

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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