CID 6448921

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

Structural Information

Molecular Formula
C20H24N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC=C(C=C3)OCOC)C
InChI
InChI=1S/C20H24N4O4/c1-5-23-18-17(19(25)24(6-2)20(23)26)22(3)16(21-18)12-9-14-7-10-15(11-8-14)28-13-27-4/h7-12H,5-6,13H2,1-4H3/b12-9+
InChIKey
PKRUEBIYPBUOJK-FMIVXFBMSA-N
Compound name
1,3-diethyl-8-[(E)-2-[4-(methoxymethoxy)phenyl]ethenyl]-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

384.17975 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.18703 193.5
[M+Na]+ 407.16897 206.1
[M-H]- 383.17247 197.4
[M+NH4]+ 402.21357 203.5
[M+K]+ 423.14291 199.9
[M+H-H2O]+ 367.17701 183.0
[M+HCOO]- 429.17795 213.2
[M+CH3COO]- 443.19360 221.9
[M+Na-2H]- 405.15442 194.2
[M]+ 384.17920 203.5
[M]- 384.18030 203.5
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