PubChemLite - Schembl3741066 (C25H36N4O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

NUTAVIYVUYPDKO-UHFFFAOYSA-N

Compound name

N-[3-[1-cyclopentyl-3-ethyl-4-hydroxy-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]+	553.21492	221.6
[M+Na]+	575.19686	226.0
[M-H]-	551.20036	223.4
[M+NH4]+	570.24146	227.6
[M+K]+	591.17080	220.2
[M+H-H2O]+	535.20490	215.9
[M+HCOO]-	597.20584	220.4
[M+CH3COO]-	611.22149	244.6
[M+Na-2H]-	573.18231	222.0
[M]+	552.20709	223.4
[M]-	552.20819	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.21492

221.6

[M+Na]+

575.19686

226.0

[M-H]-

551.20036

223.4

[M+NH4]+

570.24146

227.6

[M+K]+

591.17080

220.2

[M+H-H2O]+

535.20490

215.9

[M+HCOO]-

597.20584

220.4

[M+CH3COO]-

611.22149

244.6

[M+Na-2H]-

573.18231

222.0

[M]+

552.20709

223.4

[M]-

552.20819

223.4

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

Schembl3741066

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe