PubChemLite - 3-quinolinecarboxylic acid, 5-amino-7-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-3,5-dimethyl-1-piperazinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo- (C21H24FN7O5S2)

Structural Information

Molecular Formula

SMILES

CC1CN(CC(N1S(=O)(=O)C2=NN=C(S2)N)C)C3=C(C(=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)N)F

InChI

InChI=1S/C21H24FN7O5S2/c1-9-6-27(7-10(2)29(9)36(33,34)21-26-25-20(24)35-21)14-5-13-15(17(23)16(14)22)18(30)12(19(31)32)8-28(13)11-3-4-11/h5,8-11H,3-4,6-7,23H2,1-2H3,(H2,24,25)(H,31,32)

InChIKey

VZVPRZJOAWWAAQ-UHFFFAOYSA-N

Compound name

5-amino-7-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-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]+	538.13374	221.7
[M+Na]+	560.11568	232.2
[M-H]-	536.11918	226.0
[M+NH4]+	555.16028	218.6
[M+K]+	576.08962	221.2
[M+H-H2O]+	520.12372	215.1
[M+HCOO]-	582.12466	224.2
[M+CH3COO]-	596.14031	226.2
[M+Na-2H]-	558.10113	218.0
[M]+	537.12591	225.5
[M]-	537.12701	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.13374

221.7

[M+Na]+

560.11568

232.2

[M-H]-

536.11918

226.0

[M+NH4]+

555.16028

218.6

[M+K]+

576.08962

221.2

[M+H-H2O]+

520.12372

215.1

[M+HCOO]-

582.12466

224.2

[M+CH3COO]-

596.14031

226.2

[M+Na-2H]-

558.10113

218.0

[M]+

537.12591

225.5

[M]-

537.12701

225.5

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

3-quinolinecarboxylic acid, 5-amino-7-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-3,5-dimethyl-1-piperazinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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