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 206.1
[M+Na]+ 451.17742 219.2
[M-H]- 427.18092 210.1
[M+NH4]+ 446.22202 215.5
[M+K]+ 467.15136 211.1
[M+H-H2O]+ 411.18546 196.8
[M+HCOO]- 473.18640 220.3
[M+CH3COO]- 487.20205 230.2
[M+Na-2H]- 449.16287 202.5
[M]+ 428.18765 218.1
[M]- 428.18875 218.1
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