PubChemLite - Schembl3754531 (C24H34N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4CCCC4)C

InChI

InChI=1S/C24H34N4O6S2/c1-15(2)11-12-24(3)14-28(17-7-5-6-8-17)23(30)20(21(24)29)22-25-18-10-9-16(26-35(4,31)32)13-19(18)36(33,34)27-22/h9-10,13,15,17,26,29H,5-8,11-12,14H2,1-4H3,(H,25,27)

InChIKey

TXEOLWVIZKSKML-UHFFFAOYSA-N

Compound name

N-[3-[1-cyclopentyl-4-hydroxy-3-methyl-3-(3-methylbutyl)-6-oxo-2H-pyridin-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]+	539.19924	218.1
[M+Na]+	561.18118	223.1
[M-H]-	537.18468	220.1
[M+NH4]+	556.22578	224.8
[M+K]+	577.15512	217.4
[M+H-H2O]+	521.18922	212.6
[M+HCOO]-	583.19016	217.3
[M+CH3COO]-	597.20581	241.9
[M+Na-2H]-	559.16663	218.9
[M]+	538.19141	219.7
[M]-	538.19251	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.19924

218.1

[M+Na]+

561.18118

223.1

[M-H]-

537.18468

220.1

[M+NH4]+

556.22578

224.8

[M+K]+

577.15512

217.4

[M+H-H2O]+

521.18922

212.6

[M+HCOO]-

583.19016

217.3

[M+CH3COO]-

597.20581

241.9

[M+Na-2H]-

559.16663

218.9

[M]+

538.19141

219.7

[M]-

538.19251

219.7

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

Schembl3754531

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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