CID 135513054

Chembl253216

Structural Information

Molecular Formula
C24H27N5O6S2
SMILES
CC1=CC=C(S1)C2=NN(C(=O)C(=C2O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC(=O)N)CCC(C)(C)C
InChI
InChI=1S/C24H27N5O6S2/c1-13-5-8-16(36-13)20-21(31)19(23(32)29(27-20)10-9-24(2,3)4)22-26-15-7-6-14(35-12-18(25)30)11-17(15)37(33,34)28-22/h5-8,11,31H,9-10,12H2,1-4H3,(H2,25,30)(H,26,28)
InChIKey
CQZMTBCBUSLROY-UHFFFAOYSA-N
Compound name
2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-6-(5-methylthiophen-2-yl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

545.14026 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.14754 224.3
[M+Na]+ 568.12948 232.7
[M-H]- 544.13298 227.1
[M+NH4]+ 563.17408 227.8
[M+K]+ 584.10342 225.6
[M+H-H2O]+ 528.13752 217.4
[M+HCOO]- 590.13846 227.0
[M+CH3COO]- 604.15411 244.2
[M+Na-2H]- 566.11493 224.1
[M]+ 545.13971 230.5
[M]- 545.14081 230.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.