CID 24858072

Chembl254968

Structural Information

Molecular Formula
C21H25N5O6S2
SMILES
CC(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/C21H25N5O6S2/c1-13(2)9-11-26-21(28)18(19(27)16-6-5-10-25(16)26)20-22-15-8-7-14(24(3)33(4,29)30)12-17(15)34(31,32)23-20/h5-8,10,12-13,22-23H,9,11H2,1-4H3/b20-18+
InChIKey
YQMBSSQCUDANQK-CZIZESTLSA-N
Compound name
N-methyl-N-[(3E)-3-[1-(3-methylbutyl)-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

507.12463 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.13191 213.6
[M+Na]+ 530.11385 223.4
[M-H]- 506.11735 215.8
[M+NH4]+ 525.15845 220.4
[M+K]+ 546.08779 216.7
[M+H-H2O]+ 490.12189 207.8
[M+HCOO]- 552.12283 217.0
[M+CH3COO]- 566.13848 237.8
[M+Na-2H]- 528.09930 216.4
[M]+ 507.12408 220.2
[M]- 507.12518 220.2
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.