CID 6448807

(e)-8-(3-hydroxy-4-methoxystyryl)-7-methyl-1,3-dipropylxanthine

Structural Information

Molecular Formula
C21H26N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)O)C
InChI
InChI=1S/C21H26N4O4/c1-5-11-24-19-18(20(27)25(12-6-2)21(24)28)23(3)17(22-19)10-8-14-7-9-16(29-4)15(26)13-14/h7-10,13,26H,5-6,11-12H2,1-4H3/b10-8+
InChIKey
KMKQQHCBKAOVQJ-CSKARUKUSA-N
Compound name
8-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

398.1954 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.20268 198.8
[M+Na]+ 421.18462 211.4
[M-H]- 397.18812 201.7
[M+NH4]+ 416.22922 207.9
[M+K]+ 437.15856 204.3
[M+H-H2O]+ 381.19266 188.9
[M+HCOO]- 443.19360 216.7
[M+CH3COO]- 457.20925 223.9
[M+Na-2H]- 419.17007 197.9
[M]+ 398.19485 207.8
[M]- 398.19595 207.8
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