PubChemLite - Chembl550390 (C23H31N5O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H31N5O4S/c1-15(2)8-13-28-18-7-4-3-6-16(18)21(29)20(23(28)30)22-25-17-9-12-27(11-5-10-24)14-19(17)33(31,32)26-22/h3-4,6-7,15,29H,5,8-14,24H2,1-2H3,(H,25,26)

InChIKey

COOAKWDJLVKGNT-UHFFFAOYSA-N

Compound name

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

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]+	474.21698	212.0
[M+Na]+	496.19892	219.1
[M-H]-	472.20242	211.2
[M+NH4]+	491.24352	217.2
[M+K]+	512.17286	211.4
[M+H-H2O]+	456.20696	202.2
[M+HCOO]-	518.20790	215.5
[M+CH3COO]-	532.22355	216.9
[M+Na-2H]-	494.18437	212.1
[M]+	473.20915	212.8
[M]-	473.21025	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.21698

212.0

[M+Na]+

496.19892

219.1

[M-H]-

472.20242

211.2

[M+NH4]+

491.24352

217.2

[M+K]+

512.17286

211.4

[M+H-H2O]+

456.20696

202.2

[M+HCOO]-

518.20790

215.5

[M+CH3COO]-

532.22355

216.9

[M+Na-2H]-

494.18437

212.1

[M]+

473.20915

212.8

[M]-

473.21025

212.8

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

Chembl550390

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe