CID 978628

Ethyl [1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl]acetate

Structural Information

Molecular Formula
C16H23N5O5
SMILES
CCOC(=O)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCOCC3
InChI
InChI=1S/C16H23N5O5/c1-4-26-12(22)10-21-11(9-20-5-7-25-8-6-20)17-14-13(21)15(23)19(3)16(24)18(14)2/h4-10H2,1-3H3
InChIKey
WYOZRRPAKLQHIC-UHFFFAOYSA-N
Compound name
ethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxopurin-7-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

365.16992 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.177196 186.7
[M+Na]+ 388.159138 196.9
[M-H]- 364.162644 189.2
[M+NH4]+ 383.203743 194.1
[M+K]+ 404.133078 193.9
[M+H-H2O]+ 348.167180 176.3
[M+HCOO]- 410.168121 200.4
[M+CH3COO]- 424.183771 216.5
[M+Na-2H]- 386.144586 186.4
[M]+ 365.16937142 192.7
[M]- 365.17046858 192.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.