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 202.7
[M+Na]+ 459.20028 215.2
[M-H]- 435.20378 202.6
[M+NH4]+ 454.24488 208.7
[M+K]+ 475.17422 206.8
[M+H-H2O]+ 419.20832 185.3
[M+HCOO]- 481.20926 214.9
[M+CH3COO]- 495.22491 235.7
[M+Na-2H]- 457.18573 199.6
[M]+ 436.21051 206.2
[M]- 436.21161 206.2
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