PubChemLite - Leu-norfloxacin (C22H31FN4O4)

Structural Information

Molecular Formula

SMILES

CCN1CC(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=O)[C@H](CC(C)C)N)F)C(=O)O

InChI

InChI=1S/C22H31FN4O4/c1-4-25-12-15(22(30)31)20(28)14-10-16(23)19(11-18(14)25)26-5-7-27(8-6-26)21(29)17(24)9-13(2)3/h10-11,13,15,17H,4-9,12,24H2,1-3H3,(H,30,31)/t15?,17-/m0/s1

InChIKey

QURWVOBHLQOBBC-LWKPJOBUSA-N

Compound name

7-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-2,3-dihydroquinoline-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]+	435.24022	206.5
[M+Na]+	457.22216	209.3
[M-H]-	433.22566	205.6
[M+NH4]+	452.26676	211.4
[M+K]+	473.19610	205.1
[M+H-H2O]+	417.23020	196.0
[M+HCOO]-	479.23114	211.7
[M+CH3COO]-	493.24679	235.3
[M+Na-2H]-	455.20761	199.0
[M]+	434.23239	200.6
[M]-	434.23349	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.24022

206.5

[M+Na]+

457.22216

209.3

[M-H]-

433.22566

205.6

[M+NH4]+

452.26676

211.4

[M+K]+

473.19610

205.1

[M+H-H2O]+

417.23020

196.0

[M+HCOO]-

479.23114

211.7

[M+CH3COO]-

493.24679

235.3

[M+Na-2H]-

455.20761

199.0

[M]+

434.23239

200.6

[M]-

434.23349

200.6

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

Leu-norfloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe