CID 6448920

(e)-1,3-diethyl-8-(4-methoxymethoxystyryl)xanthine

Structural Information

Molecular Formula
C19H22N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC=C(C=C3)OCOC
InChI
InChI=1S/C19H22N4O4/c1-4-22-17-16(18(24)23(5-2)19(22)25)20-15(21-17)11-8-13-6-9-14(10-7-13)27-12-26-3/h6-11H,4-5,12H2,1-3H3,(H,20,21)/b11-8+
InChIKey
LVQXYUPOGJMOIE-DHZHZOJOSA-N
Compound name
1,3-diethyl-8-[(E)-2-[4-(methoxymethoxy)phenyl]ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

370.1641 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.17138 189.1
[M+Na]+ 393.15332 200.8
[M-H]- 369.15682 191.5
[M+NH4]+ 388.19792 198.7
[M+K]+ 409.12726 194.1
[M+H-H2O]+ 353.16136 178.9
[M+HCOO]- 415.16230 207.8
[M+CH3COO]- 429.17795 215.5
[M+Na-2H]- 391.13877 190.7
[M]+ 370.16355 196.6
[M]- 370.16465 196.6
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