Pradofloxacin (C21H21FN4O3)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2CN(C[C@H]2NC1)C3=C(C=C4C(=C3C#N)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C21H21FN4O3/c22-16-6-13-18(26(12-3-4-12)9-15(20(13)27)21(28)29)14(7-23)19(16)25-8-11-2-1-5-24-17(11)10-25/h6,9,11-12,17,24H,1-5,8,10H2,(H,28,29)/t11-,17+/m0/s1

InChIKey

LZLXHGFNOWILIY-APPDUMDISA-N

Compound name

7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-cyano-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]+	397.16704	192.1
[M+Na]+	419.14898	207.0
[M-H]-	395.15248	195.2
[M+NH4]+	414.19358	197.6
[M+K]+	435.12292	192.5
[M+H-H2O]+	379.15702	179.1
[M+HCOO]-	441.15796	199.7
[M+CH3COO]-	455.17361	198.9
[M+Na-2H]-	417.13443	189.8
[M]+	396.15921	185.9
[M]-	396.16031	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16704

192.1

[M+Na]+

419.14898

207.0

[M-H]-

395.15248

195.2

[M+NH4]+

414.19358

197.6

[M+K]+

435.12292

192.5

[M+H-H2O]+

379.15702

179.1

[M+HCOO]-

441.15796

199.7

[M+CH3COO]-

455.17361

198.9

[M+Na-2H]-

417.13443

189.8

[M]+

396.15921

185.9

[M]-

396.16031

185.9

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

Pradofloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe