CID 512013

84499-65-0

Structural Information

Molecular Formula
C11H18N6O4
SMILES
C1=NC2C(N1COCCOC(=O)CCN)N=C(NC2=O)N
InChI
InChI=1S/C11H18N6O4/c12-2-1-7(18)21-4-3-20-6-17-5-14-8-9(17)15-11(13)16-10(8)19/h5,8-9H,1-4,6,12H2,(H3,13,15,16,19)
InChIKey
QSDQEAHAWHXHKB-UHFFFAOYSA-N
Compound name
2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethyl 3-aminopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.13895 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.14623 165.8
[M+Na]+ 321.12817 171.9
[M-H]- 297.13167 162.7
[M+NH4]+ 316.17277 176.6
[M+K]+ 337.10211 169.0
[M+H-H2O]+ 281.13621 156.7
[M+HCOO]- 343.13715 181.7
[M+CH3COO]- 357.15280 204.1
[M+Na-2H]- 319.11362 167.4
[M]+ 298.13840 164.7
[M]- 298.13950 164.7
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.