CID 512012

2-[(2-amino-6-oxo-4,5-dihydro-1h-purin-9-yl)methoxy]ethyl 2-aminopropanoate

Structural Information

Molecular Formula
C11H18N6O4
SMILES
CC(C(=O)OCCOCN1C=NC2C1N=C(NC2=O)N)N
InChI
InChI=1S/C11H18N6O4/c1-6(12)10(19)21-3-2-20-5-17-4-14-7-8(17)15-11(13)16-9(7)18/h4,6-8H,2-3,5,12H2,1H3,(H3,13,15,16,18)
InChIKey
SLZHXXBPAHOTPH-UHFFFAOYSA-N
Compound name
2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 2-aminopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.13895 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.14623 166.5
[M+Na]+ 321.12817 172.4
[M-H]- 297.13167 163.7
[M+NH4]+ 316.17277 177.3
[M+K]+ 337.10211 170.1
[M+H-H2O]+ 281.13621 157.7
[M+HCOO]- 343.13715 181.4
[M+CH3COO]- 357.15280 205.1
[M+Na-2H]- 319.11362 167.0
[M]+ 298.13840 164.9
[M]- 298.13950 164.9
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

No patent data available for this compound.