CID 135869616

Chembl259716

Structural Information

Molecular Formula
C21H26N4O6S2
SMILES
C/C=C/C1=CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)CCC(C)C
InChI
InChI=1S/C21H26N4O6S2/c1-5-6-14-12-25(10-9-13(2)3)21(27)18(19(14)26)20-22-16-8-7-15(23-32(4,28)29)11-17(16)33(30,31)24-20/h5-8,11-13,23,26H,9-10H2,1-4H3,(H,22,24)/b6-5+
InChIKey
XBMLZAMAPUAXSS-AATRIKPKSA-N
Compound name
N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-5-[(E)-prop-1-enyl]pyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.12936 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.13664 209.9
[M+Na]+ 517.11858 217.8
[M-H]- 493.12208 210.1
[M+NH4]+ 512.16318 214.9
[M+K]+ 533.09252 209.9
[M+H-H2O]+ 477.12662 202.6
[M+HCOO]- 539.12756 213.0
[M+CH3COO]- 553.14321 235.0
[M+Na-2H]- 515.10403 212.3
[M]+ 494.12881 215.0
[M]- 494.12991 215.0
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

No patent data available for this compound.