CID 6448792

(e)-8-(4-methoxy-2,5-dimethylstyryl)-1,3-dipropylxanthine

Structural Information

Molecular Formula
C22H28N4O3
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=C(C=C(C(=C3)C)OC)C
InChI
InChI=1S/C22H28N4O3/c1-6-10-25-20-19(21(27)26(11-7-2)22(25)28)23-18(24-20)9-8-16-12-15(4)17(29-5)13-14(16)3/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,23,24)/b9-8+
InChIKey
NQVKNUOSPJBNIG-CMDGGOBGSA-N
Compound name
8-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

396.21616 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.22344 200.6
[M+Na]+ 419.20538 213.1
[M-H]- 395.20888 203.3
[M+NH4]+ 414.24998 209.9
[M+K]+ 435.17932 205.0
[M+H-H2O]+ 379.21342 190.6
[M+HCOO]- 441.21436 218.0
[M+CH3COO]- 455.23001 224.6
[M+Na-2H]- 417.19083 199.0
[M]+ 396.21561 208.6
[M]- 396.21671 208.6
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