PubChemLite - 1-cyclopropyl-6-fluoro-7-[4-[2-(4-methoxyphenyl)-2-oxo-ethyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid (C26H26FN3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)CN2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C26H26FN3O5/c1-35-18-6-2-16(3-7-18)24(31)15-28-8-10-29(11-9-28)23-13-22-19(12-21(23)27)25(32)20(26(33)34)14-30(22)17-4-5-17/h2-3,6-7,12-14,17H,4-5,8-11,15H2,1H3,(H,33,34)

InChIKey

NEFIRWBSEHAJHW-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-7-[4-[2-(4-methoxyphenyl)-2-oxoethyl]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]+	480.19292	219.1
[M+Na]+	502.17486	226.4
[M-H]-	478.17836	225.4
[M+NH4]+	497.21946	217.7
[M+K]+	518.14880	218.8
[M+H-H2O]+	462.18290	206.4
[M+HCOO]-	524.18384	229.1
[M+CH3COO]-	538.19949	239.1
[M+Na-2H]-	500.16031	215.2
[M]+	479.18509	219.8
[M]-	479.18619	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.19292

219.1

[M+Na]+

502.17486

226.4

[M-H]-

478.17836

225.4

[M+NH4]+

497.21946

217.7

[M+K]+

518.14880

218.8

[M+H-H2O]+

462.18290

206.4

[M+HCOO]-

524.18384

229.1

[M+CH3COO]-

538.19949

239.1

[M+Na-2H]-

500.16031

215.2

[M]+

479.18509

219.8

[M]-

479.18619

219.8

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

1-cyclopropyl-6-fluoro-7-[4-[2-(4-methoxyphenyl)-2-oxo-ethyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe