PubChemLite - Schembl3754540 (C23H30N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(=CCC1CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4CCCC4)C

InChI

InChI=1S/C23H30N4O6S2/c1-14(2)8-9-15-13-27(17-6-4-5-7-17)23(29)20(21(15)28)22-24-18-11-10-16(25-34(3,30)31)12-19(18)35(32,33)26-22/h8,10-12,15,17,25,28H,4-7,9,13H2,1-3H3,(H,24,26)

InChIKey

IVRHZEIAZPJVHS-UHFFFAOYSA-N

Compound name

N-[3-[1-cyclopentyl-4-hydroxy-3-(3-methylbut-2-enyl)-6-oxo-2,3-dihydropyridin-5-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]+	523.16798	217.4
[M+Na]+	545.14992	222.3
[M-H]-	521.15342	219.7
[M+NH4]+	540.19452	222.7
[M+K]+	561.12386	215.5
[M+H-H2O]+	505.15796	211.3
[M+HCOO]-	567.15890	217.1
[M+CH3COO]-	581.17455	238.4
[M+Na-2H]-	543.13537	216.2
[M]+	522.16015	217.2
[M]-	522.16125	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.16798

217.4

[M+Na]+

545.14992

222.3

[M-H]-

521.15342

219.7

[M+NH4]+

540.19452

222.7

[M+K]+

561.12386

215.5

[M+H-H2O]+

505.15796

211.3

[M+HCOO]-

567.15890

217.1

[M+CH3COO]-

581.17455

238.4

[M+Na-2H]-

543.13537

216.2

[M]+

522.16015

217.2

[M]-

522.16125

217.2

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

Schembl3754540

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe