CID 24858071

Chembl429676

Structural Information

Molecular Formula
C22H27N5O6S2
SMILES
CC(C)(C)CCN1C(=O)/C(=C/2\NC3=C(C=C(C=C3)N(C)S(=O)(=O)C)S(=O)(=O)N2)/C(=O)C4=CC=CN41
InChI
InChI=1S/C22H27N5O6S2/c1-22(2,3)10-12-27-21(29)18(19(28)16-7-6-11-26(16)27)20-23-15-9-8-14(25(4)34(5,30)31)13-17(15)35(32,33)24-20/h6-9,11,13,23-24H,10,12H2,1-5H3/b20-18+
InChIKey
PARSMOQZCJWOSH-CZIZESTLSA-N
Compound name
N-[(3E)-3-[1-(3,3-dimethylbutyl)-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

521.14026 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.14754 221.3
[M+Na]+ 544.12948 231.1
[M-H]- 520.13298 223.5
[M+NH4]+ 539.17408 227.6
[M+K]+ 560.10342 224.4
[M+H-H2O]+ 504.13752 215.7
[M+HCOO]- 566.13846 223.9
[M+CH3COO]- 580.15411 239.5
[M+Na-2H]- 542.11493 225.9
[M]+ 521.13971 227.9
[M]- 521.14081 227.9
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.