CID 6448976

(e)-8-(2-(1,4-benzodioxan-6-yl)vinyl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C20H22N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC4=C(C=C3)OCCO4)C
InChI
InChI=1S/C20H22N4O4/c1-4-23-18-17(19(25)24(5-2)20(23)26)22(3)16(21-18)9-7-13-6-8-14-15(12-13)28-11-10-27-14/h6-9,12H,4-5,10-11H2,1-3H3/b9-7+
InChIKey
HLMYLTQFPNQRGO-VQHVLOKHSA-N
Compound name
8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

382.1641 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17138 196.0
[M+Na]+ 405.15332 208.5
[M-H]- 381.15682 201.6
[M+NH4]+ 400.19792 204.0
[M+K]+ 421.12726 203.7
[M+H-H2O]+ 365.16136 185.3
[M+HCOO]- 427.16230 210.5
[M+CH3COO]- 441.17795 206.0
[M+Na-2H]- 403.13877 197.4
[M]+ 382.16355 203.0
[M]- 382.16465 203.0
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