PubChemLite - Trovafloxacin6 (C21H16F3N3O3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=C(C=C(C=C5)F)F)F

InChI

InChI=1S/C21H16F3N3O3/c22-9-1-2-16(14(23)3-9)27-8-13(21(29)30)20(28)10-4-15(24)18(5-17(10)27)26-6-11-12(7-26)19(11)25/h1-5,8,11-12,19H,6-7,25H2,(H,29,30)/t11-,12+,19?

InChIKey

BFMJNAPMQIVZIG-MGURWIJKSA-N

Compound name

7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-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]+	416.12166	193.0
[M+Na]+	438.10360	206.0
[M-H]-	414.10710	198.0
[M+NH4]+	433.14820	199.3
[M+K]+	454.07754	196.1
[M+H-H2O]+	398.11164	182.6
[M+HCOO]-	460.11258	206.6
[M+CH3COO]-	474.12823	201.5
[M+Na-2H]-	436.08905	189.8
[M]+	415.11383	193.0
[M]-	415.11493	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.12166

193.0

[M+Na]+

438.10360

206.0

[M-H]-

414.10710

198.0

[M+NH4]+

433.14820

199.3

[M+K]+

454.07754

196.1

[M+H-H2O]+

398.11164

182.6

[M+HCOO]-

460.11258

206.6

[M+CH3COO]-

474.12823

201.5

[M+Na-2H]-

436.08905

189.8

[M]+

415.11383

193.0

[M]-

415.11493

193.0

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

Trovafloxacin6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe