CID 6448797

(e)-8-(4-propoxystyryl)-1,3-dipropylxanthine

Structural Information

Molecular Formula
C22H28N4O3
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=CC=C(C=C3)OCCC
InChI
InChI=1S/C22H28N4O3/c1-4-13-25-20-19(21(27)26(14-5-2)22(25)28)23-18(24-20)12-9-16-7-10-17(11-8-16)29-15-6-3/h7-12H,4-6,13-15H2,1-3H3,(H,23,24)/b12-9+
InChIKey
NDCMNLITPRMCRS-FMIVXFBMSA-N
Compound name
8-[(E)-2-(4-propoxyphenyl)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

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.22344 199.8
[M+Na]+ 419.20538 210.4
[M-H]- 395.20888 201.6
[M+NH4]+ 414.24998 208.4
[M+K]+ 435.17932 202.3
[M+H-H2O]+ 379.21342 189.1
[M+HCOO]- 441.21436 217.2
[M+CH3COO]- 455.23001 222.0
[M+Na-2H]- 417.19083 199.6
[M]+ 396.21561 206.8
[M]- 396.21671 206.8
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