CID 6448784

(e)-8-(2,3-dimethoxystyryl)-1,3-dipropylxanthine

Structural Information

Molecular Formula
C21H26N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=C(C(=CC=C3)OC)OC
InChI
InChI=1S/C21H26N4O4/c1-5-12-24-19-17(20(26)25(13-6-2)21(24)27)22-16(23-19)11-10-14-8-7-9-15(28-3)18(14)29-4/h7-11H,5-6,12-13H2,1-4H3,(H,22,23)/b11-10+
InChIKey
HFNRZVXFXCEHHK-ZHACJKMWSA-N
Compound name
8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

398.1954 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.20268 198.4
[M+Na]+ 421.18462 210.1
[M-H]- 397.18812 200.8
[M+NH4]+ 416.22922 207.1
[M+K]+ 437.15856 202.9
[M+H-H2O]+ 381.19266 188.1
[M+HCOO]- 443.19360 216.3
[M+CH3COO]- 457.20925 222.6
[M+Na-2H]- 419.17007 198.2
[M]+ 398.19485 206.9
[M]- 398.19595 206.9
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