PubChemLite - Chembl186049 (C24H23N5O3S)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C5=NC6=CC=CC=C6S5)N)C(=O)O

InChI

InChI=1S/C24H23N5O3S/c25-17-11-15-19(29(14-5-6-14)13-16(22(15)30)23(31)32)12-20(17)27-7-9-28(10-8-27)24-26-18-3-1-2-4-21(18)33-24/h1-4,11-14H,5-10,25H2,(H,31,32)

InChIKey

WOVCTJSGOJWGMM-UHFFFAOYSA-N

Compound name

6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-cyclopropyl-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]+	462.15944	209.2
[M+Na]+	484.14138	219.4
[M-H]-	460.14488	216.9
[M+NH4]+	479.18598	210.8
[M+K]+	500.11532	209.8
[M+H-H2O]+	444.14942	200.4
[M+HCOO]-	506.15036	218.3
[M+CH3COO]-	520.16601	215.7
[M+Na-2H]-	482.12683	207.3
[M]+	461.15161	211.5
[M]-	461.15271	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.15944

209.2

[M+Na]+

484.14138

219.4

[M-H]-

460.14488

216.9

[M+NH4]+

479.18598

210.8

[M+K]+

500.11532

209.8

[M+H-H2O]+

444.14942

200.4

[M+HCOO]-

506.15036

218.3

[M+CH3COO]-

520.16601

215.7

[M+Na-2H]-

482.12683

207.3

[M]+

461.15161

211.5

[M]-

461.15271

211.5

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

Chembl186049

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe