CID 6448808

151539-58-1

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

11
Patents

396.17975 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.187026 199.6
[M+Na]+ 419.168968 210.3
[M-H]- 395.172474 203.3
[M+NH4]+ 414.213573 206.1
[M+K]+ 435.142908 204.5
[M+H-H2O]+ 379.177010 188.8
[M+HCOO]- 441.177951 212.4
[M+CH3COO]- 455.193601 208.2
[M+Na-2H]- 417.154416 200.9
[M]+ 396.17920142 204.8
[M]- 396.18029858 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