PubChemLite - Chembl260637 (C23H30N4O6S2)

Structural Information

Molecular Formula

SMILES

CCC/C=C/C1=CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)CCC(C)C

InChI

InChI=1S/C23H30N4O6S2/c1-5-6-7-8-16-14-27(12-11-15(2)3)23(29)20(21(16)28)22-24-18-10-9-17(25-34(4,30)31)13-19(18)35(32,33)26-22/h7-10,13-15,25,28H,5-6,11-12H2,1-4H3,(H,24,26)/b8-7+

InChIKey

ZQAWEGVAHRMQAY-BQYQJAHWSA-N

Compound name

N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-5-[(E)-pent-1-enyl]pyridin-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]+	523.16798	217.3
[M+Na]+	545.14992	224.2
[M-H]-	521.15342	217.0
[M+NH4]+	540.19452	221.1
[M+K]+	561.12386	216.0
[M+H-H2O]+	505.15796	209.6
[M+HCOO]-	567.15890	219.7
[M+CH3COO]-	581.17455	240.6
[M+Na-2H]-	543.13537	219.0
[M]+	522.16015	223.0
[M]-	522.16125	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.16798

217.3

[M+Na]+

545.14992

224.2

[M-H]-

521.15342

217.0

[M+NH4]+

540.19452

221.1

[M+K]+

561.12386

216.0

[M+H-H2O]+

505.15796

209.6

[M+HCOO]-

567.15890

219.7

[M+CH3COO]-

581.17455

240.6

[M+Na-2H]-

543.13537

219.0

[M]+

522.16015

223.0

[M]-

522.16125

223.0

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

Chembl260637

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe