PubChemLite - Sitafloxacin (C19H18ClF2N3O3)

Structural Information

Molecular Formula

SMILES

C1CC12CN(C[C@H]2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)[C@@H]5C[C@@H]5F)F

InChI

InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1

InChIKey

PNUZDKCDAWUEGK-CYZMBNFOSA-N

Compound name

7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-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]+	410.10774	190.2
[M+Na]+	432.08968	200.5
[M-H]-	408.09318	195.7
[M+NH4]+	427.13428	192.9
[M+K]+	448.06362	192.8
[M+H-H2O]+	392.09772	184.2
[M+HCOO]-	454.09866	197.8
[M+CH3COO]-	468.11431	196.7
[M+Na-2H]-	430.07513	185.9
[M]+	409.09991	193.2
[M]-	409.10101	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.10774

190.2

[M+Na]+

432.08968

200.5

[M-H]-

408.09318

195.7

[M+NH4]+

427.13428

192.9

[M+K]+

448.06362

192.8

[M+H-H2O]+

392.09772

184.2

[M+HCOO]-

454.09866

197.8

[M+CH3COO]-

468.11431

196.7

[M+Na-2H]-

430.07513

185.9

[M]+

409.09991

193.2

[M]-

409.10101

193.2

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

Sitafloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe