CID 135489415

Chembl399449

Structural Information

Molecular Formula
C23H25N5O6S2
SMILES
CC1=C(SC=C1)C2=NN(C(=O)C(=C2O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC(=O)N)CCC(C)C
InChI
InChI=1S/C23H25N5O6S2/c1-12(2)6-8-28-23(31)18(20(30)19(26-28)21-13(3)7-9-35-21)22-25-15-5-4-14(34-11-17(24)29)10-16(15)36(32,33)27-22/h4-5,7,9-10,12,30H,6,8,11H2,1-3H3,(H2,24,29)(H,25,27)
InChIKey
YIUATDDYWMDFQG-UHFFFAOYSA-N
Compound name
2-[[3-[5-hydroxy-2-(3-methylbutyl)-6-(3-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

531.12463 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.13191 216.7
[M+Na]+ 554.11385 225.1
[M-H]- 530.11735 219.6
[M+NH4]+ 549.15845 220.6
[M+K]+ 570.08779 218.0
[M+H-H2O]+ 514.12189 209.6
[M+HCOO]- 576.12283 220.3
[M+CH3COO]- 590.13848 242.5
[M+Na-2H]- 552.09930 214.8
[M]+ 531.12408 222.9
[M]- 531.12518 222.9
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.