PubChemLite - 3-quinolinecarboxylic acid, 7-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-3-methyl-1-piperazinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo- (C21H23FN6O6S2)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1S(=O)(=O)C2=NN=C(S2)N)C3=C(C=C4C(=C3OC)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C21H23FN6O6S2/c1-10-8-26(5-6-28(10)36(32,33)21-25-24-20(23)35-21)16-14(22)7-12-15(18(16)34-2)27(11-3-4-11)9-13(17(12)29)19(30)31/h7,9-11H,3-6,8H2,1-2H3,(H2,23,24)(H,30,31)

InChIKey

ZMJSPSHFSJVVKY-UHFFFAOYSA-N

Compound name

7-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-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]+	539.11778	222.8
[M+Na]+	561.09972	233.0
[M-H]-	537.10322	227.3
[M+NH4]+	556.14432	219.7
[M+K]+	577.07366	223.2
[M+H-H2O]+	521.10776	215.6
[M+HCOO]-	583.10870	225.1
[M+CH3COO]-	597.12435	227.4
[M+Na-2H]-	559.08517	219.4
[M]+	538.10995	228.6
[M]-	538.11105	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.11778

222.8

[M+Na]+

561.09972

233.0

[M-H]-

537.10322

227.3

[M+NH4]+

556.14432

219.7

[M+K]+

577.07366

223.2

[M+H-H2O]+

521.10776

215.6

[M+HCOO]-

583.10870

225.1

[M+CH3COO]-

597.12435

227.4

[M+Na-2H]-

559.08517

219.4

[M]+

538.10995

228.6

[M]-

538.11105

228.6

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

3-quinolinecarboxylic acid, 7-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-3-methyl-1-piperazinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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