PubChemLite - Rp60556a (C24H20F2N4O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1N=C3C=C(C(=CC3=C2)F)N4CCN(CC4)C5=CC=C(C=C5)F)C(=O)O

InChI

InChI=1S/C24H20F2N4O3/c1-28-13-18(24(32)33)22(31)17-10-14-11-19(26)21(12-20(14)27-23(17)28)30-8-6-29(7-9-30)16-4-2-15(25)3-5-16/h2-5,10-13H,6-9H2,1H3,(H,32,33)

InChIKey

YYHFVZLNDMSUBV-UHFFFAOYSA-N

Compound name

7-fluoro-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-4-oxobenzo[b][1,8]naphthyridine-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]+	451.15764	212.8
[M+Na]+	473.13958	222.9
[M-H]-	449.14308	215.4
[M+NH4]+	468.18418	216.9
[M+K]+	489.11352	213.8
[M+H-H2O]+	433.14762	197.4
[M+HCOO]-	495.14856	221.3
[M+CH3COO]-	509.16421	218.9
[M+Na-2H]-	471.12503	212.8
[M]+	450.14981	210.3
[M]-	450.15091	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.15764

212.8

[M+Na]+

473.13958

222.9

[M-H]-

449.14308

215.4

[M+NH4]+

468.18418

216.9

[M+K]+

489.11352

213.8

[M+H-H2O]+

433.14762

197.4

[M+HCOO]-

495.14856

221.3

[M+CH3COO]-

509.16421

218.9

[M+Na-2H]-

471.12503

212.8

[M]+

450.14981

210.3

[M]-

450.15091

210.3

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

Rp60556a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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