CID 6448810

(e)-8-(3,4-methylenedioxystyryl)-1,3-dipropylxanthine hydrate

Structural Information

Molecular Formula
C20H22N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C20H22N4O4/c1-3-9-23-18-17(19(25)24(10-4-2)20(23)26)21-16(22-18)8-6-13-5-7-14-15(11-13)28-12-27-14/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,21,22)/b8-6+
InChIKey
ROSVNDDXKKNTFG-SOFGYWHQSA-N
Compound name
8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

382.1641 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17138 193.4
[M+Na]+ 405.15332 205.3
[M-H]- 381.15682 198.2
[M+NH4]+ 400.19792 202.7
[M+K]+ 421.12726 200.1
[M+H-H2O]+ 365.16136 184.6
[M+HCOO]- 427.16230 209.0
[M+CH3COO]- 441.17795 203.5
[M+Na-2H]- 403.13877 193.3
[M]+ 382.16355 200.7
[M]- 382.16465 200.7
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