CID 6448864

(e)-1,3-diethyl-7-methyl-8-(3,4-methylenedioxystyryl)xanthine

Structural Information

Molecular Formula
C19H20N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC4=C(C=C3)OCO4)C
InChI
InChI=1S/C19H20N4O4/c1-4-22-17-16(18(24)23(5-2)19(22)25)21(3)15(20-17)9-7-12-6-8-13-14(10-12)27-11-26-13/h6-10H,4-5,11H2,1-3H3/b9-7+
InChIKey
YTCWZMWASRZDLC-VQHVLOKHSA-N
Compound name
8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

368.14847 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.15575 189.5
[M+Na]+ 391.13769 203.2
[M-H]- 367.14119 196.1
[M+NH4]+ 386.18229 200.3
[M+K]+ 407.11163 198.9
[M+H-H2O]+ 351.14573 181.0
[M+HCOO]- 413.14667 206.9
[M+CH3COO]- 427.16232 201.0
[M+Na-2H]- 389.12314 189.6
[M]+ 368.14792 198.7
[M]- 368.14902 198.7
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