PubChemLite - 7-(4-(2,2-bisphosphonoethyl)piperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (C19H24FN3O9P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H24FN3O9P2/c20-14-7-12-15(23(11-1-2-11)9-13(18(12)24)19(25)26)8-16(14)22-5-3-21(4-6-22)10-17(33(27,28)29)34(30,31)32/h7-9,11,17H,1-6,10H2,(H,25,26)(H2,27,28,29)(H2,30,31,32)

InChIKey

HUOZBLSEUZMUDA-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-[4-(2,2-diphosphonoethyl)piperazin-1-yl]-6-fluoro-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]+	520.10445	214.0
[M+Na]+	542.08639	217.5
[M-H]-	518.08989	210.8
[M+NH4]+	537.13099	209.4
[M+K]+	558.06033	213.5
[M+H-H2O]+	502.09443	201.5
[M+HCOO]-	564.09537	225.9
[M+CH3COO]-	578.11102	237.0
[M+Na-2H]-	540.07184	209.4
[M]+	519.09662	212.9
[M]-	519.09772	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.10445

214.0

[M+Na]+

542.08639

217.5

[M-H]-

518.08989

210.8

[M+NH4]+

537.13099

209.4

[M+K]+

558.06033

213.5

[M+H-H2O]+

502.09443

201.5

[M+HCOO]-

564.09537

225.9

[M+CH3COO]-

578.11102

237.0

[M+Na-2H]-

540.07184

209.4

[M]+

519.09662

212.9

[M]-

519.09772

212.9

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

7-(4-(2,2-bisphosphonoethyl)piperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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