PubChemLite - Schembl6239137 (C23H26N4O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H26N4O5S/c1-14(2)9-11-27-18-6-4-3-5-16(18)21(28)20(23(27)29)22-25-17-8-7-15(32-12-10-24)13-19(17)33(30,31)26-22/h3-8,13-14,28H,9-12,24H2,1-2H3,(H,25,26)

InChIKey

ALKMZQRNXYNWHU-UHFFFAOYSA-N

Compound name

3-[7-(2-aminoethoxy)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-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]+	471.16966	209.4
[M+Na]+	493.15160	218.1
[M-H]-	469.15510	210.8
[M+NH4]+	488.19620	216.0
[M+K]+	509.12554	211.1
[M+H-H2O]+	453.15964	199.8
[M+HCOO]-	515.16058	217.1
[M+CH3COO]-	529.17623	234.5
[M+Na-2H]-	491.13705	211.6
[M]+	470.16183	213.8
[M]-	470.16293	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.16966

209.4

[M+Na]+

493.15160

218.1

[M-H]-

469.15510

210.8

[M+NH4]+

488.19620

216.0

[M+K]+

509.12554

211.1

[M+H-H2O]+

453.15964

199.8

[M+HCOO]-

515.16058

217.1

[M+CH3COO]-

529.17623

234.5

[M+Na-2H]-

491.13705

211.6

[M]+

470.16183

213.8

[M]-

470.16293

213.8

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

Schembl6239137

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe