PubChemLite - Chembl550391 (C23H29N5O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)CCN(C4)CCC(=O)N)O

InChI

InChI=1S/C23H29N5O5S/c1-14(2)7-12-28-17-6-4-3-5-15(17)21(30)20(23(28)31)22-25-16-8-10-27(11-9-19(24)29)13-18(16)34(32,33)26-22/h3-6,14,30H,7-13H2,1-2H3,(H2,24,29)(H,25,26)

InChIKey

RNLCGNMORLBJNF-UHFFFAOYSA-N

Compound name

3-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4,5,6,8-tetrahydropyrido[4,3-e][1,2,4]thiadiazin-7-yl]propanamide

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]+	488.19621	212.9
[M+Na]+	510.17815	219.5
[M-H]-	486.18165	212.2
[M+NH4]+	505.22275	217.2
[M+K]+	526.15209	212.8
[M+H-H2O]+	470.18619	203.5
[M+HCOO]-	532.18713	215.7
[M+CH3COO]-	546.20278	238.5
[M+Na-2H]-	508.16360	212.7
[M]+	487.18838	213.9
[M]-	487.18948	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.19621

212.9

[M+Na]+

510.17815

219.5

[M-H]-

486.18165

212.2

[M+NH4]+

505.22275

217.2

[M+K]+

526.15209

212.8

[M+H-H2O]+

470.18619

203.5

[M+HCOO]-

532.18713

215.7

[M+CH3COO]-

546.20278

238.5

[M+Na-2H]-

508.16360

212.7

[M]+

487.18838

213.9

[M]-

487.18948

213.9

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

Chembl550391

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe