CID 6448881

(e)-8-(4-butoxystyryl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C22H28N4O3
SMILES
CCCCOC1=CC=C(C=C1)/C=C/C2=NC3=C(N2C)C(=O)N(C(=O)N3CC)CC
InChI
InChI=1S/C22H28N4O3/c1-5-8-15-29-17-12-9-16(10-13-17)11-14-18-23-20-19(24(18)4)21(27)26(7-3)22(28)25(20)6-2/h9-14H,5-8,15H2,1-4H3/b14-11+
InChIKey
NHHOZHXVAMPIDX-SDNWHVSQSA-N
Compound name
8-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

396.21616 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.22344 199.8
[M+Na]+ 419.20538 211.8
[M-H]- 395.20888 203.3
[M+NH4]+ 414.24998 209.4
[M+K]+ 435.17932 204.4
[M+H-H2O]+ 379.21342 189.1
[M+HCOO]- 441.21436 218.7
[M+CH3COO]- 455.23001 225.6
[M+Na-2H]- 417.19083 199.3
[M]+ 396.21561 209.1
[M]- 396.21671 209.1
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