PubChemLite - 153468-00-9 (C24H24F3N3O5)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C(=C21)OC(F)F)N3CCN(CC3)C4=CC=CC=C4OC)F)C(=O)O

InChI

InChI=1S/C24H24F3N3O5/c1-3-28-13-15(23(32)33)21(31)14-12-16(25)20(22(19(14)28)35-24(26)27)30-10-8-29(9-11-30)17-6-4-5-7-18(17)34-2/h4-7,12-13,24H,3,8-11H2,1-2H3,(H,32,33)

InChIKey

DEISLDFBMJLVTC-UHFFFAOYSA-N

Compound name

8-(difluoromethoxy)-1-ethyl-6-fluoro-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]+	492.17408	217.8
[M+Na]+	514.15602	225.1
[M-H]-	490.15952	219.0
[M+NH4]+	509.20062	220.6
[M+K]+	530.12996	219.0
[M+H-H2O]+	474.16406	202.8
[M+HCOO]-	536.16500	225.1
[M+CH3COO]-	550.18065	241.0
[M+Na-2H]-	512.14147	213.0
[M]+	491.16625	216.0
[M]-	491.16735	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.17408

217.8

[M+Na]+

514.15602

225.1

[M-H]-

490.15952

219.0

[M+NH4]+

509.20062

220.6

[M+K]+

530.12996

219.0

[M+H-H2O]+

474.16406

202.8

[M+HCOO]-

536.16500

225.1

[M+CH3COO]-

550.18065

241.0

[M+Na-2H]-

512.14147

213.0

[M]+

491.16625

216.0

[M]-

491.16735

216.0

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

153468-00-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe