PubChemLite - Chembl319220 (C24H22F3N3O7)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2CCN(CC2)C3=C(C=C4C(=C3OC(F)F)N(C=C(C4=O)C(=O)O)CC(=O)O)F

InChI

InChI=1S/C24H22F3N3O7/c1-36-17-5-3-2-4-16(17)28-6-8-29(9-7-28)20-15(25)10-13-19(22(20)37-24(26)27)30(12-18(31)32)11-14(21(13)33)23(34)35/h2-5,10-11,24H,6-9,12H2,1H3,(H,31,32)(H,34,35)

InChIKey

GLGGPPBQXMCPHO-UHFFFAOYSA-N

Compound name

1-(carboxymethyl)-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]+	522.14828	219.0
[M+Na]+	544.13022	225.2
[M-H]-	520.13372	219.1
[M+NH4]+	539.17482	219.5
[M+K]+	560.10416	220.4
[M+H-H2O]+	504.13826	204.6
[M+HCOO]-	566.13920	224.5
[M+CH3COO]-	580.15485	244.1
[M+Na-2H]-	542.11567	213.7
[M]+	521.14045	217.3
[M]-	521.14155	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.14828

219.0

[M+Na]+

544.13022

225.2

[M-H]-

520.13372

219.1

[M+NH4]+

539.17482

219.5

[M+K]+

560.10416

220.4

[M+H-H2O]+

504.13826

204.6

[M+HCOO]-

566.13920

224.5

[M+CH3COO]-

580.15485

244.1

[M+Na-2H]-

542.11567

213.7

[M]+

521.14045

217.3

[M]-

521.14155

217.3

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

Chembl319220

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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