CID 6448970

(e)-8-(3,4-dimethoxystyryl)-7-propargyl-1,3-dipropylxanthine

Structural Information

Molecular Formula
C24H28N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)OC)CC#C
InChI
InChI=1S/C24H28N4O4/c1-6-13-26-20(12-10-17-9-11-18(31-4)19(16-17)32-5)25-22-21(26)23(29)28(15-8-3)24(30)27(22)14-7-2/h1,9-12,16H,7-8,13-15H2,2-5H3/b12-10+
InChIKey
PMZASEDWDGZJHK-ZRDIBKRKSA-N
Compound name
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7-prop-2-ynylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

436.21106 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.21834 204.1
[M+Na]+ 459.20028 218.4
[M+NH4]+ 454.24488 204.3
[M+K]+ 475.17422 209.5
[M-H]- 435.20378 196.8
[M+Na-2H]- 457.18573 204.5
[M]+ 436.21051 203.2
[M]- 436.21161 203.2
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