CID 6448858

(e)-1,3-diethyl-8-(4-methoxy-2,3-dimethylstyryl)-7-methylxanthine

Structural Information

Molecular Formula
C21H26N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=C(C(=C(C=C3)OC)C)C)C
InChI
InChI=1S/C21H26N4O3/c1-7-24-19-18(20(26)25(8-2)21(24)27)23(5)17(22-19)12-10-15-9-11-16(28-6)14(4)13(15)3/h9-12H,7-8H2,1-6H3/b12-10+
InChIKey
MOKFNCWYQXNBBY-ZRDIBKRKSA-N
Compound name
1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

382.2005 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.20778 196.6
[M+Na]+ 405.18972 212.9
[M+NH4]+ 400.23432 201.1
[M+K]+ 421.16366 207.2
[M-H]- 381.19322 198.0
[M+Na-2H]- 403.17517 200.8
[M]+ 382.19995 199.3
[M]- 382.20105 199.3
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