CID 135466371

Chembl401085

Structural Information

Molecular Formula
C21H27N5O6S
SMILES
CC(C)CCN1C(=O)C(=C(C(=N1)C(C)C)O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)OCC(=O)N
InChI
InChI=1S/C21H27N5O6S/c1-11(2)7-8-26-21(29)17(19(28)18(24-26)12(3)4)20-23-14-6-5-13(32-10-16(22)27)9-15(14)33(30,31)25-20/h5-6,9,11-12,28H,7-8,10H2,1-4H3,(H2,22,27)(H,23,25)
InChIKey
RTOLWFABUWFFTN-UHFFFAOYSA-N
Compound name
2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propan-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

4
Patents

477.1682 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.17548 208.3
[M+Na]+ 500.15742 215.8
[M-H]- 476.16092 208.0
[M+NH4]+ 495.20202 212.3
[M+K]+ 516.13136 210.7
[M+H-H2O]+ 460.16546 199.8
[M+HCOO]- 522.16640 214.2
[M+CH3COO]- 536.18205 237.0
[M+Na-2H]- 498.14287 206.9
[M]+ 477.16765 213.3
[M]- 477.16875 213.3
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