CID 72474

Grepafloxacin

Structural Information

Molecular Formula
C19H22FN3O3
SMILES
CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)C)F
InChI
InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)
InChIKey
AIJTTZAVMXIJGM-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

224
References

15052
Patents

359.16452 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.171796 191.9
[M+Na]+ 382.153738 201.8
[M-H]- 358.157244 195.1
[M+NH4]+ 377.198343 196.0
[M+K]+ 398.127678 193.3
[M+H-H2O]+ 342.161780 181.6
[M+HCOO]- 404.162721 202.2
[M+CH3COO]- 418.178371 199.2
[M+Na-2H]- 380.139186 189.5
[M]+ 359.16397142 190.2
[M]- 359.16506858 190.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe