PubChemLite - 3-quinolinecarboxylic acid, 5-amino-1-(1,1-dimethylethyl)-7-[3,5-dimethyl-4-[2-[(pyrazinylcarbonyl)amino]ethyl]-1-piperazinyl]-6-fluoro-1,4-dihydro-4-oxo- (C27H34FN7O4)

Structural Information

Molecular Formula

SMILES

CC1CN(CC(N1CCNC(=O)C2=NC=CN=C2)C)C3=C(C(=C4C(=C3)N(C=C(C4=O)C(=O)O)C(C)(C)C)N)F

InChI

InChI=1S/C27H34FN7O4/c1-15-12-33(13-16(2)34(15)9-8-32-25(37)18-11-30-6-7-31-18)20-10-19-21(23(29)22(20)28)24(36)17(26(38)39)14-35(19)27(3,4)5/h6-7,10-11,14-16H,8-9,12-13,29H2,1-5H3,(H,32,37)(H,38,39)

InChIKey

ZEQRPGJCWDFOPA-UHFFFAOYSA-N

Compound name

5-amino-1-tert-butyl-7-[3,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]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]+	540.27288	239.4
[M+Na]+	562.25482	245.3
[M-H]-	538.25832	240.9
[M+NH4]+	557.29942	237.5
[M+K]+	578.22876	238.6
[M+H-H2O]+	522.26286	226.3
[M+HCOO]-	584.26380	245.2
[M+CH3COO]-	598.27945	258.2
[M+Na-2H]-	560.24027	236.0
[M]+	539.26505	237.4
[M]-	539.26615	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.27288

239.4

[M+Na]+

562.25482

245.3

[M-H]-

538.25832

240.9

[M+NH4]+

557.29942

237.5

[M+K]+

578.22876

238.6

[M+H-H2O]+

522.26286

226.3

[M+HCOO]-

584.26380

245.2

[M+CH3COO]-

598.27945

258.2

[M+Na-2H]-

560.24027

236.0

[M]+

539.26505

237.4

[M]-

539.26615

237.4

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-1-(1,1-dimethylethyl)-7-[3,5-dimethyl-4-[2-[(pyrazinylcarbonyl)amino]ethyl]-1-piperazinyl]-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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