PubChemLite - Chembl80664 (C25H26ClFN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26ClFN4O4/c1-3-30-14-19(25(33)34)24(32)18-12-20(27)23(13-22(18)30)31-10-8-29(9-11-31)15-21(28-35-2)16-4-6-17(26)7-5-16/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,33,34)/b28-21+

InChIKey

OORMUXGWVAYBNI-SGWCAAJKSA-N

Compound name

7-[4-[(2Z)-2-(4-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-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]+	501.16994	218.9
[M+Na]+	523.15188	225.6
[M-H]-	499.15538	223.4
[M+NH4]+	518.19648	222.6
[M+K]+	539.12582	218.6
[M+H-H2O]+	483.15992	205.6
[M+HCOO]-	545.16086	226.3
[M+CH3COO]-	559.17651	244.6
[M+Na-2H]-	521.13733	216.4
[M]+	500.16211	220.6
[M]-	500.16321	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.16994

218.9

[M+Na]+

523.15188

225.6

[M-H]-

499.15538

223.4

[M+NH4]+

518.19648

222.6

[M+K]+

539.12582

218.6

[M+H-H2O]+

483.15992

205.6

[M+HCOO]-

545.16086

226.3

[M+CH3COO]-

559.17651

244.6

[M+Na-2H]-

521.13733

216.4

[M]+

500.16211

220.6

[M]-

500.16321

220.6

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

Chembl80664

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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