PubChemLite - Chembl478701 (C25H36N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCN1C2CCCCCCC2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C25H36N4O6S2/c1-25(2,3)13-14-29-19-10-8-6-5-7-9-17(19)22(30)21(24(29)31)23-26-18-12-11-16(27-36(4,32)33)15-20(18)37(34,35)28-23/h11-12,15,17,19,27,30H,5-10,13-14H2,1-4H3,(H,26,28)

InChIKey

DAKBFESTVLIITH-UHFFFAOYSA-N

Compound name

N-[3-[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridin-3-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	200.1
[M+Na]+	575.19686	203.3
[M-H]-	551.20036	199.7
[M+NH4]+	570.24146	201.7
[M+K]+	591.17080	201.1
[M+H-H2O]+	535.20490	195.6
[M+HCOO]-	597.20584	197.8
[M+CH3COO]-	611.22149	249.2
[M+Na-2H]-	573.18231	198.4
[M]+	552.20709	199.6
[M]-	552.20819	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.21492

200.1

[M+Na]+

575.19686

203.3

[M-H]-

551.20036

199.7

[M+NH4]+

570.24146

201.7

[M+K]+

591.17080

201.1

[M+H-H2O]+

535.20490

195.6

[M+HCOO]-

597.20584

197.8

[M+CH3COO]-

611.22149

249.2

[M+Na-2H]-

573.18231

198.4

[M]+

552.20709

199.6

[M]-

552.20819

199.6

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

Chembl478701

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe