CID 135928800

Chembl401770

Structural Information

Molecular Formula
C24H29N5O6S3
SMILES
CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)N(C(C)C)S(=O)(=O)C
InChI
InChI=1S/C24H29N5O6S3/c1-14(2)10-11-28-24(31)20(22(30)21(26-28)18-7-6-12-36-18)23-25-17-9-8-16(13-19(17)38(34,35)27-23)29(15(3)4)37(5,32)33/h6-9,12-15,30H,10-11H2,1-5H3,(H,25,27)
InChIKey
ICEDODFRTRRTIQ-UHFFFAOYSA-N
Compound name
N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]-N-propan-2-ylmethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

579.128 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.13528 224.3
[M+Na]+ 602.11722 231.0
[M-H]- 578.12072 227.1
[M+NH4]+ 597.16182 226.8
[M+K]+ 618.09116 224.1
[M+H-H2O]+ 562.12526 218.7
[M+HCOO]- 624.12620 222.2
[M+CH3COO]- 638.14185 250.0
[M+Na-2H]- 600.10267 226.1
[M]+ 579.12745 230.6
[M]- 579.12855 230.6
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.