CID 466144

Acyclonucleoside

Structural Information

Molecular Formula
C24H22N2O6S
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(S2(=O)=O)COCCC(=O)OC4=CC=CC=C4
InChI
InChI=1S/C24H22N2O6S/c27-23(32-20-11-5-2-6-12-20)15-16-31-18-26-22-14-8-7-13-21(22)24(28)25(33(26,29)30)17-19-9-3-1-4-10-19/h1-14H,15-18H2
InChIKey
SZFXYWWOAHUMKH-UHFFFAOYSA-N
Compound name
phenyl 3-[(3-benzyl-2,2,4-trioxo-2lambda6,1,3-benzothiadiazin-1-yl)methoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.11984 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.12712 208.4
[M+Na]+ 489.10906 215.1
[M-H]- 465.11256 215.4
[M+NH4]+ 484.15366 216.1
[M+K]+ 505.08300 210.0
[M+H-H2O]+ 449.11710 196.8
[M+HCOO]- 511.11804 220.5
[M+CH3COO]- 525.13369 229.3
[M+Na-2H]- 487.09451 210.9
[M]+ 466.11929 213.8
[M]- 466.12039 213.8
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

No patent data available for this compound.