PubChemLite - Chembl5268680 (C24H25FN4O4S)

Structural Information

Molecular Formula

SMILES

CO/N=C(/CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F)\C5=CC=CS5

InChI

InChI=1S/C24H25FN4O4S/c1-33-26-19(22-3-2-10-34-22)14-27-6-8-28(9-7-27)21-12-20-16(11-18(21)25)23(30)17(24(31)32)13-29(20)15-4-5-15/h2-3,10-13,15H,4-9,14H2,1H3,(H,31,32)/b26-19-

InChIKey

ZNKBJTORSGVEJU-XHPQRKPJSA-N

Compound name

1-cyclopropyl-6-fluoro-7-[4-[(2Z)-2-methoxyimino-2-thiophen-2-ylethyl]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]+	485.16533	210.8
[M+Na]+	507.14727	218.9
[M-H]-	483.15077	219.0
[M+NH4]+	502.19187	212.4
[M+K]+	523.12121	211.1
[M+H-H2O]+	467.15531	200.8
[M+HCOO]-	529.15625	221.8
[M+CH3COO]-	543.17190	217.4
[M+Na-2H]-	505.13272	207.0
[M]+	484.15750	215.2
[M]-	484.15860	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.16533

210.8

[M+Na]+

507.14727

218.9

[M-H]-

483.15077

219.0

[M+NH4]+

502.19187

212.4

[M+K]+

523.12121

211.1

[M+H-H2O]+

467.15531

200.8

[M+HCOO]-

529.15625

221.8

[M+CH3COO]-

543.17190

217.4

[M+Na-2H]-

505.13272

207.0

[M]+

484.15750

215.2

[M]-

484.15860

215.2

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

Chembl5268680

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe