PubChemLite - Chembl340366 (C24H24F2N4O4)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C/C(=N/O)/C4=CC=C(C=C4)F)F)C(=O)O

InChI

InChI=1S/C24H24F2N4O4/c1-2-29-13-18(24(32)33)23(31)17-11-19(26)22(12-21(17)29)30-9-7-28(8-10-30)14-20(27-34)15-3-5-16(25)6-4-15/h3-6,11-13,34H,2,7-10,14H2,1H3,(H,32,33)/b27-20-

InChIKey

IEBATAPGUMYWGK-OOAXWGSJSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]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]+	471.18385	213.6
[M+Na]+	493.16579	219.8
[M-H]-	469.16929	215.9
[M+NH4]+	488.21039	216.9
[M+K]+	509.13973	212.8
[M+H-H2O]+	453.17383	199.5
[M+HCOO]-	515.17477	223.3
[M+CH3COO]-	529.19042	239.0
[M+Na-2H]-	491.15124	210.9
[M]+	470.17602	209.8
[M]-	470.17712	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.18385

213.6

[M+Na]+

493.16579

219.8

[M-H]-

469.16929

215.9

[M+NH4]+

488.21039

216.9

[M+K]+

509.13973

212.8

[M+H-H2O]+

453.17383

199.5

[M+HCOO]-

515.17477

223.3

[M+CH3COO]-

529.19042

239.0

[M+Na-2H]-

491.15124

210.9

[M]+

470.17602

209.8

[M]-

470.17712

209.8

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

Chembl340366

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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