CID 24860261

Chembl403650

Structural Information

Molecular Formula
C21H25N5O6S2
SMILES
CC(C)(C)CCN1C(=O)/C(=C/2\NC3=C(C=C(C=C3)NS(=O)(=O)C)S(=O)(=O)N2)/C(=O)C4=CC=CN41
InChI
InChI=1S/C21H25N5O6S2/c1-21(2,3)9-11-26-20(28)17(18(27)15-6-5-10-25(15)26)19-22-14-8-7-13(23-33(4,29)30)12-16(14)34(31,32)24-19/h5-8,10,12,22-24H,9,11H2,1-4H3/b19-17+
InChIKey
XNPWBCUXNPFFFD-HTXNQAPBSA-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]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

507.12463 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.13191 218.7
[M+Na]+ 530.11385 229.0
[M-H]- 506.11735 219.7
[M+NH4]+ 525.15845 225.1
[M+K]+ 546.08779 221.1
[M+H-H2O]+ 490.12189 213.3
[M+HCOO]- 552.12283 221.2
[M+CH3COO]- 566.13848 234.0
[M+Na-2H]- 528.09930 224.0
[M]+ 507.12408 223.9
[M]- 507.12518 223.9
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.