CID 3041126

7h-purine-7-acetic acid, 1,2,3,6-tetrahydro-8-(aminomethyl)-1,3-dimethyl-2,6-dioxo-, ethyl ester, monohydrochloride

Structural Information

Molecular Formula
C12H17N5O4
SMILES
CCOC(=O)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN
InChI
InChI=1S/C12H17N5O4/c1-4-21-8(18)6-17-7(5-13)14-10-9(17)11(19)16(3)12(20)15(10)2/h4-6,13H2,1-3H3
InChIKey
WHWAQIIAPRDUNA-UHFFFAOYSA-N
Compound name
ethyl 2-[8-(aminomethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.12805 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.135326 166.1
[M+Na]+ 318.117268 179.1
[M-H]- 294.120774 167.0
[M+NH4]+ 313.161873 179.5
[M+K]+ 334.091208 175.6
[M+H-H2O]+ 278.125310 157.9
[M+HCOO]- 340.126251 186.9
[M+CH3COO]- 354.141901 206.7
[M+Na-2H]- 316.102716 168.2
[M]+ 295.12750142 173.5
[M]- 295.12859858 173.5
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

No patent data available for this compound.