CID 6448584

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

Structural Information

Molecular Formula
C21H26N4O3
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC=C(C=C3)OC)C
InChI
InChI=1S/C21H26N4O3/c1-5-13-24-19-18(20(26)25(14-6-2)21(24)27)23(3)17(22-19)12-9-15-7-10-16(28-4)11-8-15/h7-12H,5-6,13-14H2,1-4H3/b12-9+
InChIKey
YADAAFDDAMXDEJ-FMIVXFBMSA-N
Compound name
8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

382.2005 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.20778 195.3
[M+Na]+ 405.18972 207.8
[M-H]- 381.19322 199.1
[M+NH4]+ 400.23432 205.6
[M+K]+ 421.16366 200.7
[M+H-H2O]+ 365.19776 184.8
[M+HCOO]- 427.19870 214.6
[M+CH3COO]- 441.21435 222.7
[M+Na-2H]- 403.17517 195.4
[M]+ 382.19995 204.3
[M]- 382.20105 204.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe