PubChemLite - Schembl4065119 (C24H24FN3O6S2)

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)NC1=CC2=C(C=C1)NC(=CS2(=O)=O)C3=C(C4=C(C=CC(=C4)F)N(C3=O)CCC5CC5)O

InChI

InChI=1S/C24H24FN3O6S2/c1-2-36(33,34)27-16-6-7-18-21(12-16)35(31,32)13-19(26-18)22-23(29)17-11-15(25)5-8-20(17)28(24(22)30)10-9-14-3-4-14/h5-8,11-14,26-27,29H,2-4,9-10H2,1H3

InChIKey

LTCRGXIRXBOPHD-UHFFFAOYSA-N

Compound name

N-[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,4-benzothiazin-7-yl]ethanesulfonamide

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]+	534.11638	214.2
[M+Na]+	556.09832	223.5
[M-H]-	532.10182	217.6
[M+NH4]+	551.14292	215.2
[M+K]+	572.07226	214.7
[M+H-H2O]+	516.10636	206.3
[M+HCOO]-	578.10730	217.5
[M+CH3COO]-	592.12295	219.4
[M+Na-2H]-	554.08377	218.7
[M]+	533.10855	220.7
[M]-	533.10965	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.11638

214.2

[M+Na]+

556.09832

223.5

[M-H]-

532.10182

217.6

[M+NH4]+

551.14292

215.2

[M+K]+

572.07226

214.7

[M+H-H2O]+

516.10636

206.3

[M+HCOO]-

578.10730

217.5

[M+CH3COO]-

592.12295

219.4

[M+Na-2H]-

554.08377

218.7

[M]+

533.10855

220.7

[M]-

533.10965

220.7

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

Schembl4065119

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe