PubChemLite - Schembl3741587 (C26H38N4O6S2)

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)C4CCCCC4)CCC(C)(C)C

InChI

InChI=1S/C26H38N4O6S2/c1-25(2,3)13-14-26(4)16-30(18-9-7-6-8-10-18)24(32)21(22(26)31)23-27-19-12-11-17(28-37(5,33)34)15-20(19)38(35,36)29-23/h11-12,15,18,28,31H,6-10,13-14,16H2,1-5H3,(H,27,29)

InChIKey

HOZIVJSLSGLAKR-UHFFFAOYSA-N

Compound name

N-[3-[1-cyclohexyl-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]+	567.23055	226.6
[M+Na]+	589.21249	229.9
[M-H]-	565.21599	227.1
[M+NH4]+	584.25709	230.0
[M+K]+	605.18643	224.1
[M+H-H2O]+	549.22053	219.3
[M+HCOO]-	611.22147	222.3
[M+CH3COO]-	625.23712	247.4
[M+Na-2H]-	587.19794	230.8
[M]+	566.22272	226.1
[M]-	566.22382	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.23055

226.6

[M+Na]+

589.21249

229.9

[M-H]-

565.21599

227.1

[M+NH4]+

584.25709

230.0

[M+K]+

605.18643

224.1

[M+H-H2O]+

549.22053

219.3

[M+HCOO]-

611.22147

222.3

[M+CH3COO]-

625.23712

247.4

[M+Na-2H]-

587.19794

230.8

[M]+

566.22272

226.1

[M]-

566.22382

226.1

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

Schembl3741587

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe