CID 135414263

Chembl252188

Structural Information

Molecular Formula
C21H27N5O6S
SMILES
CCCC1=NN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)OCC(=O)N)CCC(C)C
InChI
InChI=1S/C21H27N5O6S/c1-4-5-15-19(28)18(21(29)26(24-15)9-8-12(2)3)20-23-14-7-6-13(32-11-17(22)27)10-16(14)33(30,31)25-20/h6-7,10,12,28H,4-5,8-9,11H2,1-3H3,(H2,22,27)(H,23,25)
InChIKey
ULFWQDVKNZSAAB-UHFFFAOYSA-N
Compound name
2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-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

477.1682 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.17548 209.2
[M+Na]+ 500.15742 217.0
[M-H]- 476.16092 208.7
[M+NH4]+ 495.20202 213.2
[M+K]+ 516.13136 211.1
[M+H-H2O]+ 460.16546 200.2
[M+HCOO]- 522.16640 216.0
[M+CH3COO]- 536.18205 236.0
[M+Na-2H]- 498.14287 208.5
[M]+ 477.16765 214.6
[M]- 477.16875 214.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe