CID 6448813

(e)-8-(2-(4-methoxynaphthyl)vinyl)-7-methyl-1,3-dipropylxanthine

Structural Information

Molecular Formula
C25H28N4O3
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC=C(C4=CC=CC=C34)OC)C
InChI
InChI=1S/C25H28N4O3/c1-5-15-28-23-22(24(30)29(16-6-2)25(28)31)27(3)21(26-23)14-12-17-11-13-20(32-4)19-10-8-7-9-18(17)19/h7-14H,5-6,15-16H2,1-4H3/b14-12+
InChIKey
VJMCJAORZNGBHE-WYMLVPIESA-N
Compound name
8-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

432.21616 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.22344 212.1
[M+Na]+ 455.20538 224.6
[M-H]- 431.20888 216.7
[M+NH4]+ 450.24998 221.1
[M+K]+ 471.17932 216.1
[M+H-H2O]+ 415.21342 200.6
[M+HCOO]- 477.21436 229.3
[M+CH3COO]- 491.23001 233.4
[M+Na-2H]- 453.19083 211.8
[M]+ 432.21561 221.2
[M]- 432.21671 221.2
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