PubChemLite - Chembl163589 (C25H24F3N3O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2CCN(CC2)C3=C(C=C4C(=C3C(F)F)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C25H24F3N3O4/c1-35-19-5-3-2-4-18(19)29-8-10-30(11-9-29)22-17(26)12-15-21(20(22)24(27)28)31(14-6-7-14)13-16(23(15)32)25(33)34/h2-5,12-14,24H,6-11H2,1H3,(H,33,34)

InChIKey

PDPGVJWJIVLLHZ-UHFFFAOYSA-N

Compound name

1-cyclopropyl-8-(difluoromethyl)-6-fluoro-7-[4-(2-methoxyphenyl)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]+	488.17918	217.7
[M+Na]+	510.16112	226.3
[M-H]-	486.16462	221.8
[M+NH4]+	505.20572	216.3
[M+K]+	526.13506	217.6
[M+H-H2O]+	470.16916	203.4
[M+HCOO]-	532.17010	225.6
[M+CH3COO]-	546.18575	222.5
[M+Na-2H]-	508.14657	212.3
[M]+	487.17135	215.9
[M]-	487.17245	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.17918

217.7

[M+Na]+

510.16112

226.3

[M-H]-

486.16462

221.8

[M+NH4]+

505.20572

216.3

[M+K]+

526.13506

217.6

[M+H-H2O]+

470.16916

203.4

[M+HCOO]-

532.17010

225.6

[M+CH3COO]-

546.18575

222.5

[M+Na-2H]-

508.14657

212.3

[M]+

487.17135

215.9

[M]-

487.17245

215.9

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

Chembl163589

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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