CID 6448945

(e)-1,3-diethyl-8-(3-methoxy-4,5-methylenedioxystyryl)xanthine

Structural Information

Molecular Formula
C19H20N4O5
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC4=C(C(=C3)OC)OCO4
InChI
InChI=1S/C19H20N4O5/c1-4-22-17-15(18(24)23(5-2)19(22)25)20-14(21-17)7-6-11-8-12(26-3)16-13(9-11)27-10-28-16/h6-9H,4-5,10H2,1-3H3,(H,20,21)/b7-6+
InChIKey
AURWBIGAQFCFKK-VOTSOKGWSA-N
Compound name
1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

384.14337 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.15065 192.1
[M+Na]+ 407.13259 205.0
[M-H]- 383.13609 197.5
[M+NH4]+ 402.17719 201.4
[M+K]+ 423.10653 200.7
[M+H-H2O]+ 367.14063 183.8
[M+HCOO]- 429.14157 208.1
[M+CH3COO]- 443.15722 202.7
[M+Na-2H]- 405.11804 192.1
[M]+ 384.14282 200.9
[M]- 384.14392 200.9
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