PubChemLite - Schembl3738871 (C24H34N4O6S2)

Structural Information

Molecular Formula

SMILES

CC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4CCC4)CCC(C)(C)C

InChI

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

InChIKey

OPWWABYKLFKUKE-UHFFFAOYSA-N

Compound name

N-[3-[1-cyclobutyl-3-(3,3-dimethylbutyl)-4-hydroxy-3-methyl-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	223.2
[M+Na]+	561.18118	224.6
[M-H]-	537.18468	223.2
[M+NH4]+	556.22578	221.0
[M+K]+	577.15512	222.5
[M+H-H2O]+	521.18922	209.5
[M+HCOO]-	583.19016	219.7
[M+CH3COO]-	597.20581	243.9
[M+Na-2H]-	559.16663	225.7
[M]+	538.19141	232.7
[M]-	538.19251	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.19924

223.2

[M+Na]+

561.18118

224.6

[M-H]-

537.18468

223.2

[M+NH4]+

556.22578

221.0

[M+K]+

577.15512

222.5

[M+H-H2O]+

521.18922

209.5

[M+HCOO]-

583.19016

219.7

[M+CH3COO]-

597.20581

243.9

[M+Na-2H]-

559.16663

225.7

[M]+

538.19141

232.7

[M]-

538.19251

232.7

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

Schembl3738871

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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