CID 136123482

Chembl563266

Structural Information

Molecular Formula
C20H20N4O5S
SMILES
CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=CN(C=CC4=N3)O)O
InChI
InChI=1S/C20H20N4O5S/c1-12(2)7-10-24-15-6-4-3-5-13(15)18(25)17(20(24)26)19-21-14-8-9-23(27)11-16(14)30(28,29)22-19/h3-6,8-9,11-12,25,27H,7,10H2,1-2H3
InChIKey
MHHIAUMBMWDBRC-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(7-hydroxy-1,1-dioxopyrido[4,3-e][1,2,4]thiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

428.11545 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.12273 198.8
[M+Na]+ 451.10467 209.9
[M-H]- 427.10817 200.2
[M+NH4]+ 446.14927 206.5
[M+K]+ 467.07861 203.2
[M+H-H2O]+ 411.11271 189.2
[M+HCOO]- 473.11365 205.9
[M+CH3COO]- 487.12930 206.6
[M+Na-2H]- 449.09012 202.1
[M]+ 428.11490 204.2
[M]- 428.11600 204.2
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.