PubChemLite - Chembl80675 (C25H25F2N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H25F2N3O5/c1-3-29-13-18(25(33)34)24(32)17-12-19(26)23(21(27)22(17)29)30-10-8-28(9-11-30)14-20(31)15-4-6-16(35-2)7-5-15/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,33,34)

InChIKey

AZOBZNGXTDXYSI-UHFFFAOYSA-N

Compound name

1-ethyl-6,8-difluoro-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]+	486.18352	217.5
[M+Na]+	508.16546	224.6
[M-H]-	484.16896	219.9
[M+NH4]+	503.21006	220.5
[M+K]+	524.13940	218.2
[M+H-H2O]+	468.17350	203.4
[M+HCOO]-	530.17444	225.8
[M+CH3COO]-	544.19009	240.8
[M+Na-2H]-	506.15091	212.9
[M]+	485.17569	216.4
[M]-	485.17679	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.18352

217.5

[M+Na]+

508.16546

224.6

[M-H]-

484.16896

219.9

[M+NH4]+

503.21006

220.5

[M+K]+

524.13940

218.2

[M+H-H2O]+

468.17350

203.4

[M+HCOO]-

530.17444

225.8

[M+CH3COO]-

544.19009

240.8

[M+Na-2H]-

506.15091

212.9

[M]+

485.17569

216.4

[M]-

485.17679

216.4

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

Chembl80675

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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