CID 135438394

Pyridazinone derivative, 8g

Structural Information

Molecular Formula
C24H27N5O6S2
SMILES
CCC(C(=O)N)OC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)CCC(C)C)C4=CC=CS4)O
InChI
InChI=1S/C24H27N5O6S2/c1-4-16(22(25)31)35-14-7-8-15-18(12-14)37(33,34)28-23(26-15)19-21(30)20(17-6-5-11-36-17)27-29(24(19)32)10-9-13(2)3/h5-8,11-13,16,30H,4,9-10H2,1-3H3,(H2,25,31)(H,26,28)
InChIKey
DDKWEVPYJSKSCI-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]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

545.14026 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.14754 218.8
[M+Na]+ 568.12948 225.7
[M-H]- 544.13298 221.4
[M+NH4]+ 563.17408 221.9
[M+K]+ 584.10342 219.1
[M+H-H2O]+ 528.13752 211.8
[M+HCOO]- 590.13846 221.2
[M+CH3COO]- 604.15411 244.8
[M+Na-2H]- 566.11493 216.7
[M]+ 545.13971 224.5
[M]- 545.14081 224.5
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.