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]+ 296.13533 166.1
[M+Na]+ 318.11727 179.1
[M-H]- 294.12077 167.0
[M+NH4]+ 313.16187 179.5
[M+K]+ 334.09121 175.6
[M+H-H2O]+ 278.12531 157.9
[M+HCOO]- 340.12625 186.9
[M+CH3COO]- 354.14190 206.7
[M+Na-2H]- 316.10272 168.2
[M]+ 295.12750 173.5
[M]- 295.12860 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.