CID 135461107

Pyridazinone derivative, 8l

Structural Information

Molecular Formula
C23H24N4O7S2
SMILES
CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OC(C)C(=O)O
InChI
InChI=1S/C23H24N4O7S2/c1-12(2)8-9-27-22(29)18(20(28)19(25-27)16-5-4-10-35-16)21-24-15-7-6-14(34-13(3)23(30)31)11-17(15)36(32,33)26-21/h4-7,10-13,28H,8-9H2,1-3H3,(H,24,26)(H,30,31)
InChIKey
IEEAWQAQKWONPT-UHFFFAOYSA-N
Compound name
2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

532.10864 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.11592 214.2
[M+Na]+ 555.09786 221.5
[M-H]- 531.10136 216.2
[M+NH4]+ 550.14246 217.5
[M+K]+ 571.07180 215.6
[M+H-H2O]+ 515.10590 207.7
[M+HCOO]- 577.10684 215.3
[M+CH3COO]- 591.12249 237.5
[M+Na-2H]- 553.08331 212.2
[M]+ 532.10809 220.8
[M]- 532.10919 220.8
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.