123016-47-7 (C19H23FN4O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@@H](N1)C)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)N)F

InChI

InChI=1S/C19H23FN4O3/c1-9-6-23(7-10(2)22-9)14-5-13-15(17(21)16(14)20)18(25)12(19(26)27)8-24(13)11-3-4-11/h5,8-11,22H,3-4,6-7,21H2,1-2H3,(H,26,27)/t9-,10+

InChIKey

FJKKQUMMLOQJPY-AOOOYVTPSA-N

Compound name

5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-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]+	375.182676	195.2
[M+Na]+	397.164618	205.1
[M-H]-	373.168124	198.2
[M+NH4]+	392.209223	198.4
[M+K]+	413.138558	196.1
[M+H-H2O]+	357.172660	185.4
[M+HCOO]-	419.173601	205.9
[M+CH3COO]-	433.189251	222.7
[M+Na-2H]-	395.150066	191.9
[M]+	374.17485142	192.6
[M]-	374.17594858	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.182676

195.2

[M+Na]+

397.164618

205.1

[M-H]-

373.168124

198.2

[M+NH4]+

392.209223

198.4

[M+K]+

413.138558

196.1

[M+H-H2O]+

357.172660

185.4

[M+HCOO]-

419.173601

205.9

[M+CH3COO]-

433.189251

222.7

[M+Na-2H]-

395.150066

191.9

[M]+

374.17485142

192.6

[M]-

374.17594858

192.6

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

123016-47-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe