CID 6449085

175675-60-2

Structural Information

Molecular Formula
C22H28N4O3S
SMILES
CCCN1C2=C(C(=O)N(C1=S)CCC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)OC)C
InChI
InChI=1S/C22H28N4O3S/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)30)24(3)18(23-20)11-9-15-8-10-16(28-4)17(14-15)29-5/h8-11,14H,6-7,12-13H2,1-5H3/b11-9+
InChIKey
OQTKQUDGGXERQW-PKNBQFBNSA-N
Compound name
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropyl-2-sulfanylidenepurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

428.1882 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.19548 209.5
[M+Na]+ 451.17742 224.7
[M+NH4]+ 446.22202 214.1
[M+K]+ 467.15136 216.2
[M-H]- 427.18092 211.0
[M+Na-2H]- 449.16287 212.9
[M]+ 428.18765 212.5
[M]- 428.18875 212.5
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

patents stripe