PubChemLite - Chembl187446 (C23H23N5O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=NC5=CC=CC=C5SC4)N)C(=O)O

InChI

InChI=1S/C23H23N5O3S/c1-26-12-15(23(30)31)22(29)14-10-16(24)19(11-18(14)26)27-6-8-28(9-7-27)21-13-32-20-5-3-2-4-17(20)25-21/h2-5,10-12H,6-9,13,24H2,1H3,(H,30,31)

InChIKey

FPEBKJFVOIRIKV-UHFFFAOYSA-N

Compound name

6-amino-7-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1-methyl-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]+	450.15944	206.5
[M+Na]+	472.14138	213.7
[M-H]-	448.14488	210.2
[M+NH4]+	467.18598	210.9
[M+K]+	488.11532	205.6
[M+H-H2O]+	432.14942	195.2
[M+HCOO]-	494.15036	211.2
[M+CH3COO]-	508.16601	212.1
[M+Na-2H]-	470.12683	206.7
[M]+	449.15161	203.8
[M]-	449.15271	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.15944

206.5

[M+Na]+

472.14138

213.7

[M-H]-

448.14488

210.2

[M+NH4]+

467.18598

210.9

[M+K]+

488.11532

205.6

[M+H-H2O]+

432.14942

195.2

[M+HCOO]-

494.15036

211.2

[M+CH3COO]-

508.16601

212.1

[M+Na-2H]-

470.12683

206.7

[M]+

449.15161

203.8

[M]-

449.15271

203.8

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

Chembl187446

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe