PubChemLite - Chembl564820 (C25H23N3O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=C(S2)C3=CC=CC=C3)C(=C(C1=O)C4=NS(=O)(=O)C5=CC=CC=C5N4)O

InChI

InChI=1S/C25H23N3O4S2/c1-15(2)12-13-28-24(30)21(23-26-18-10-6-7-11-20(18)34(31,32)27-23)22(29)17-14-19(33-25(17)28)16-8-4-3-5-9-16/h3-11,14-15,29H,12-13H2,1-2H3,(H,26,27)

InChIKey

FAYFDSQOFRZENM-UHFFFAOYSA-N

Compound name

5-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-7-(3-methylbutyl)-2-phenylthieno[2,3-b]pyridin-6-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]+	494.12028	212.1
[M+Na]+	516.10222	223.6
[M-H]-	492.10572	217.9
[M+NH4]+	511.14682	220.8
[M+K]+	532.07616	214.7
[M+H-H2O]+	476.11026	204.5
[M+HCOO]-	538.11120	217.9
[M+CH3COO]-	552.12685	219.8
[M+Na-2H]-	514.08767	213.1
[M]+	493.11245	218.5
[M]-	493.11355	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.12028

212.1

[M+Na]+

516.10222

223.6

[M-H]-

492.10572

217.9

[M+NH4]+

511.14682

220.8

[M+K]+

532.07616

214.7

[M+H-H2O]+

476.11026

204.5

[M+HCOO]-

538.11120

217.9

[M+CH3COO]-

552.12685

219.8

[M+Na-2H]-

514.08767

213.1

[M]+

493.11245

218.5

[M]-

493.11355

218.5

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

Chembl564820

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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