PubChemLite - Chembl322429 (C26H26F3N3O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OCCN1C=C(C(=O)C2=CC(=C(C(=C21)OC(F)F)N3CCN(CC3)C4=CC=CC=C4OC)F)C(=O)O

InChI

InChI=1S/C26H26F3N3O7/c1-15(33)38-12-11-32-14-17(25(35)36)23(34)16-13-18(27)22(24(21(16)32)39-26(28)29)31-9-7-30(8-10-31)19-5-3-4-6-20(19)37-2/h3-6,13-14,26H,7-12H2,1-2H3,(H,35,36)

InChIKey

ULWJOYYOESSNLD-UHFFFAOYSA-N

Compound name

1-(2-acetyloxyethyl)-8-(difluoromethoxy)-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]+	550.17958	228.1
[M+Na]+	572.16152	233.7
[M-H]-	548.16502	229.0
[M+NH4]+	567.20612	228.0
[M+K]+	588.13546	229.3
[M+H-H2O]+	532.16956	212.8
[M+HCOO]-	594.17050	234.3
[M+CH3COO]-	608.18615	250.9
[M+Na-2H]-	570.14697	222.1
[M]+	549.17175	228.4
[M]-	549.17285	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.17958

228.1

[M+Na]+

572.16152

233.7

[M-H]-

548.16502

229.0

[M+NH4]+

567.20612

228.0

[M+K]+

588.13546

229.3

[M+H-H2O]+

532.16956

212.8

[M+HCOO]-

594.17050

234.3

[M+CH3COO]-

608.18615

250.9

[M+Na-2H]-

570.14697

222.1

[M]+

549.17175

228.4

[M]-

549.17285

228.4

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

Chembl322429

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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