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]+ 366.17720 186.7
[M+Na]+ 388.15914 196.9
[M-H]- 364.16264 189.2
[M+NH4]+ 383.20374 194.1
[M+K]+ 404.13308 193.9
[M+H-H2O]+ 348.16718 176.3
[M+HCOO]- 410.16812 200.4
[M+CH3COO]- 424.18377 216.5
[M+Na-2H]- 386.14459 186.4
[M]+ 365.16937 192.7
[M]- 365.17047 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.