PubChemLite - Schembl3735367 (C25H36N4O6S2)

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)C4CCCC4)CCC(C)(C)C

InChI

InChI=1S/C25H36N4O6S2/c1-24(2,3)12-13-25(4)15-29(17-8-6-7-9-17)23(31)20(21(25)30)22-26-18-11-10-16(27-36(5,32)33)14-19(18)37(34,35)28-22/h10-11,14,17,27,30H,6-9,12-13,15H2,1-5H3,(H,26,28)

InChIKey

LXIFZRPWZMHZQS-UHFFFAOYSA-N

Compound name

N-[3-[1-cyclopentyl-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]+	553.21492	224.5
[M+Na]+	575.19686	229.5
[M-H]-	551.20036	226.4
[M+NH4]+	570.24146	230.7
[M+K]+	591.17080	223.9
[M+H-H2O]+	535.20490	219.2
[M+HCOO]-	597.20584	222.9
[M+CH3COO]-	611.22149	243.6
[M+Na-2H]-	573.18231	227.4
[M]+	552.20709	226.2
[M]-	552.20819	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.21492

224.5

[M+Na]+

575.19686

229.5

[M-H]-

551.20036

226.4

[M+NH4]+

570.24146

230.7

[M+K]+

591.17080

223.9

[M+H-H2O]+

535.20490

219.2

[M+HCOO]-

597.20584

222.9

[M+CH3COO]-

611.22149

243.6

[M+Na-2H]-

573.18231

227.4

[M]+

552.20709

226.2

[M]-

552.20819

226.2

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

Schembl3735367

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe