CID 3869511

841206-57-3

Structural Information

Molecular Formula
C15H21N5O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCOCC3)CC(=O)OC
InChI
InChI=1S/C15H21N5O5/c1-17-13-12(14(22)18(2)15(17)23)20(9-11(21)24-3)10(16-13)8-19-4-6-25-7-5-19/h4-9H2,1-3H3
InChIKey
DFVODWHOFQDUHM-UHFFFAOYSA-N
Compound name
methyl 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

9
Patents

351.15427 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.16155 181.5
[M+Na]+ 374.14349 194.0
[M+NH4]+ 369.18809 184.5
[M+K]+ 390.11743 192.4
[M-H]- 350.14699 181.5
[M+Na-2H]- 372.12894 183.2
[M]+ 351.15372 182.9
[M]- 351.15482 182.9
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

patents stripe