CID 135530144

Chembl251797

Structural Information

Molecular Formula
C23H25N5O6S2
SMILES
CC(C)(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC(=O)N
InChI
InChI=1S/C23H25N5O6S2/c1-23(2,3)8-9-28-22(31)18(20(30)19(26-28)15-5-4-10-35-15)21-25-14-7-6-13(34-12-17(24)29)11-16(14)36(32,33)27-21/h4-7,10-11,30H,8-9,12H2,1-3H3,(H2,24,29)(H,25,27)
InChIKey
KOVJEUIMUQYCPY-UHFFFAOYSA-N
Compound name
2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-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

3
Patents

531.12463 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.13191 220.0
[M+Na]+ 554.11385 228.3
[M-H]- 530.11735 222.8
[M+NH4]+ 549.15845 223.9
[M+K]+ 570.08779 221.3
[M+H-H2O]+ 514.12189 213.1
[M+HCOO]- 576.12283 223.2
[M+CH3COO]- 590.13848 240.1
[M+Na-2H]- 552.09930 220.9
[M]+ 531.12408 225.6
[M]- 531.12518 225.6
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.