CID 6448975

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

Structural Information

Molecular Formula
C19H20N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC4=C(C=C3)OCCO4
InChI
InChI=1S/C19H20N4O4/c1-3-22-17-16(18(24)23(4-2)19(22)25)20-15(21-17)8-6-12-5-7-13-14(11-12)27-10-9-26-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,20,21)/b8-6+
InChIKey
JVLUIKOGPDMCBU-SOFGYWHQSA-N
Compound name
8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

368.14847 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.15575 190.7
[M+Na]+ 391.13769 202.3
[M-H]- 367.14119 194.8
[M+NH4]+ 386.18229 198.4
[M+K]+ 407.11163 197.0
[M+H-H2O]+ 351.14573 180.3
[M+HCOO]- 413.14667 204.2
[M+CH3COO]- 427.16232 200.2
[M+Na-2H]- 389.12314 193.1
[M]+ 368.14792 195.3
[M]- 368.14902 195.3
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