CID 135907831

Chembl402906

Structural Information

Molecular Formula
C23H27N5O7S3
SMILES
CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)N(COC)S(=O)(=O)C
InChI
InChI=1S/C23H27N5O7S3/c1-14(2)9-10-27-23(30)19(21(29)20(25-27)17-6-5-11-36-17)22-24-16-8-7-15(12-18(16)38(33,34)26-22)28(13-35-3)37(4,31)32/h5-8,11-12,14,29H,9-10,13H2,1-4H3,(H,24,26)
InChIKey
KPCLGLHETGDCKN-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-(methoxymethyl)methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

581.10724 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.11452 224.6
[M+Na]+ 604.09646 231.6
[M-H]- 580.09996 227.4
[M+NH4]+ 599.14106 226.9
[M+K]+ 620.07040 224.8
[M+H-H2O]+ 564.10450 218.7
[M+HCOO]- 626.10544 223.9
[M+CH3COO]- 640.12109 248.7
[M+Na-2H]- 602.08191 227.8
[M]+ 581.10669 232.1
[M]- 581.10779 232.1
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.