CID 6448808

(e)-8-(2-(1,4-benzodioxan-6-yl)vinyl)-1,3-dipropylxanthine

Structural Information

Molecular Formula
C21H24N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=CC4=C(C=C3)OCCO4
InChI
InChI=1S/C21H24N4O4/c1-3-9-24-19-18(20(26)25(10-4-2)21(24)27)22-17(23-19)8-6-14-5-7-15-16(13-14)29-12-11-28-15/h5-8,13H,3-4,9-12H2,1-2H3,(H,22,23)/b8-6+
InChIKey
VSCZNWZJZDPSTO-SOFGYWHQSA-N
Compound name
8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

396.17975 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.18703 199.6
[M+Na]+ 419.16897 210.3
[M-H]- 395.17247 203.3
[M+NH4]+ 414.21357 206.1
[M+K]+ 435.14291 204.5
[M+H-H2O]+ 379.17701 188.8
[M+HCOO]- 441.17795 212.4
[M+CH3COO]- 455.19360 208.2
[M+Na-2H]- 417.15442 200.9
[M]+ 396.17920 204.8
[M]- 396.18030 204.8
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