CID 135446976

3-ethoxy-3-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydrobenzo[1,2,4]thiadiazin-7-yl}acrylic acid ethyl ester

Structural Information

Molecular Formula
C28H31N3O7S
SMILES
CCO/C(=C/C(=O)OCC)/C1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4=CC=CC=C4N(C3=O)CCC(C)C)O
InChI
InChI=1S/C28H31N3O7S/c1-5-37-22(16-24(32)38-6-2)18-11-12-20-23(15-18)39(35,36)30-27(29-20)25-26(33)19-9-7-8-10-21(19)31(28(25)34)14-13-17(3)4/h7-12,15-17,33H,5-6,13-14H2,1-4H3,(H,29,30)/b22-16+
InChIKey
QQSPLJFJDCYPBZ-CJLVFECKSA-N
Compound name
ethyl (E)-3-ethoxy-3-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.1883 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.19558 228.3
[M+Na]+ 576.17752 234.4
[M-H]- 552.18102 229.3
[M+NH4]+ 571.22212 231.4
[M+K]+ 592.15146 228.9
[M+H-H2O]+ 536.18556 218.3
[M+HCOO]- 598.18650 232.4
[M+CH3COO]- 612.20215 247.6
[M+Na-2H]- 574.16297 227.3
[M]+ 553.18775 235.8
[M]- 553.18885 235.8
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.