CID 135874116

Chembl498376

Structural Information

Molecular Formula
C21H29N5O6S2
SMILES
CC(C)(C)CCN1C(=O)C(=C(C2N1CCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C
InChI
InChI=1S/C21H29N5O6S2/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/h7-8,12,15,23,27H,5-6,9-11H2,1-4H3,(H,22,24)
InChIKey
OCQGEVFPTYSQCK-UHFFFAOYSA-N
Compound name
N-[3-[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

511.1559 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.16318 217.3
[M+Na]+ 534.14512 224.1
[M-H]- 510.14862 216.6
[M+NH4]+ 529.18972 223.2
[M+K]+ 550.11906 218.1
[M+H-H2O]+ 494.15316 212.2
[M+HCOO]- 556.15410 215.4
[M+CH3COO]- 570.16975 236.9
[M+Na-2H]- 532.13057 220.8
[M]+ 511.15535 220.2
[M]- 511.15645 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

literature stripe

Patent stripe

patents stripe