PubChemLite - Chembl261318 (C20H24N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C=C(C(=C(C1=O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)O)C=C

InChI

InChI=1S/C20H24N4O6S2/c1-5-13-11-24(9-8-12(2)3)20(26)17(18(13)25)19-21-15-7-6-14(22-31(4,27)28)10-16(15)32(29,30)23-19/h5-7,10-12,22,25H,1,8-9H2,2-4H3,(H,21,23)

InChIKey

VUIZXIXNCLQDRC-UHFFFAOYSA-N

Compound name

N-[3-[5-ethenyl-4-hydroxy-1-(3-methylbutyl)-2-oxopyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	481.12102	205.9
[M+Na]+	503.10296	214.2
[M-H]-	479.10646	206.2
[M+NH4]+	498.14756	211.4
[M+K]+	519.07690	206.4
[M+H-H2O]+	463.11100	198.7
[M+HCOO]-	525.11194	209.3
[M+CH3COO]-	539.12759	232.8
[M+Na-2H]-	501.08841	208.7
[M]+	480.11319	210.8
[M]-	480.11429	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.12102

205.9

[M+Na]+

503.10296

214.2

[M-H]-

479.10646

206.2

[M+NH4]+

498.14756

211.4

[M+K]+

519.07690

206.4

[M+H-H2O]+

463.11100

198.7

[M+HCOO]-

525.11194

209.3

[M+CH3COO]-

539.12759

232.8

[M+Na-2H]-

501.08841

208.7

[M]+

480.11319

210.8

[M]-

480.11429

210.8

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

Chembl261318

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe