PubChemLite - Chembl105639 (C24H21F4N3O4)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)OC(F)F)N4CCN(CC4)C5=CC=C(C=C5)F)F)C(=O)O

InChI

InChI=1S/C24H21F4N3O4/c25-13-1-3-14(4-2-13)29-7-9-30(10-8-29)20-18(26)11-16-19(22(20)35-24(27)28)31(15-5-6-15)12-17(21(16)32)23(33)34/h1-4,11-12,15,24H,5-10H2,(H,33,34)

InChIKey

HKHDYYAARNAJSL-UHFFFAOYSA-N

Compound name

1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[4-(4-fluorophenyl)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]+	492.15410	215.6
[M+Na]+	514.13604	224.6
[M-H]-	490.13954	218.5
[M+NH4]+	509.18064	214.0
[M+K]+	530.10998	215.6
[M+H-H2O]+	474.14408	200.5
[M+HCOO]-	536.14502	222.7
[M+CH3COO]-	550.16067	220.2
[M+Na-2H]-	512.12149	210.1
[M]+	491.14627	212.6
[M]-	491.14737	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.15410

215.6

[M+Na]+

514.13604

224.6

[M-H]-

490.13954

218.5

[M+NH4]+

509.18064

214.0

[M+K]+

530.10998

215.6

[M+H-H2O]+

474.14408

200.5

[M+HCOO]-

536.14502

222.7

[M+CH3COO]-

550.16067

220.2

[M+Na-2H]-

512.12149

210.1

[M]+

491.14627

212.6

[M]-

491.14737

212.6

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

Chembl105639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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