PubChemLite - Schembl3747738 (C25H36N4O6S2)

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)C4CCCCC4)C

InChI

InChI=1S/C25H36N4O6S2/c1-16(2)12-13-25(3)15-29(18-8-6-5-7-9-18)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

XMNIBLMUTNVHAC-UHFFFAOYSA-N

Compound name

N-[3-[1-cyclohexyl-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]+	553.21492	220.3
[M+Na]+	575.19686	223.5
[M-H]-	551.20036	220.9
[M+NH4]+	570.24146	224.0
[M+K]+	591.17080	217.6
[M+H-H2O]+	535.20490	212.8
[M+HCOO]-	597.20584	216.7
[M+CH3COO]-	611.22149	245.6
[M+Na-2H]-	573.18231	222.5
[M]+	552.20709	219.6
[M]-	552.20819	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.21492

220.3

[M+Na]+

575.19686

223.5

[M-H]-

551.20036

220.9

[M+NH4]+

570.24146

224.0

[M+K]+

591.17080

217.6

[M+H-H2O]+

535.20490

212.8

[M+HCOO]-

597.20584

216.7

[M+CH3COO]-

611.22149

245.6

[M+Na-2H]-

573.18231

222.5

[M]+

552.20709

219.6

[M]-

552.20819

219.6

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

Schembl3747738

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe