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

literature stripe

Patent stripe

patents stripe