CID 6448954

(e)-8-(4-ethoxycarbonylmethoxystyryl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C22H26N4O5
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC=C(C=C3)OCC(=O)OCC)C
InChI
InChI=1S/C22H26N4O5/c1-5-25-20-19(21(28)26(6-2)22(25)29)24(4)17(23-20)13-10-15-8-11-16(12-9-15)31-14-18(27)30-7-3/h8-13H,5-7,14H2,1-4H3/b13-10+
InChIKey
OZUNVAJJGHFTJB-JLHYYAGUSA-N
Compound name
ethyl 2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

426.1903 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.19758 203.3
[M+Na]+ 449.17952 214.6
[M-H]- 425.18302 207.1
[M+NH4]+ 444.22412 211.3
[M+K]+ 465.15346 208.8
[M+H-H2O]+ 409.18756 192.7
[M+HCOO]- 471.18850 221.7
[M+CH3COO]- 485.20415 229.4
[M+Na-2H]- 447.16497 202.2
[M]+ 426.18975 214.0
[M]- 426.19085 214.0
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