CID 15957685

(rs)-7-(2,3-dihydroxypropyl)adenine

Structural Information

Molecular Formula
C8H13N5O2
SMILES
C1N=C(C2=C(N1CC(CO)O)N=CN2)N
InChI
InChI=1S/C8H13N5O2/c9-7-6-8(11-3-10-6)13(4-12-7)1-5(15)2-14/h3,5,14-15H,1-2,4H2,(H2,9,12)(H,10,11)
InChIKey
FEGVNQPQZBMTFJ-UHFFFAOYSA-N
Compound name
3-(6-amino-2,7-dihydropurin-3-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

211.10692 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.11420 146.7
[M+Na]+ 234.09614 154.2
[M-H]- 210.09964 141.9
[M+NH4]+ 229.14074 160.4
[M+K]+ 250.07008 150.2
[M+H-H2O]+ 194.10418 138.8
[M+HCOO]- 256.10512 160.9
[M+CH3COO]- 270.12077 181.8
[M+Na-2H]- 232.08159 150.5
[M]+ 211.10637 142.3
[M]- 211.10747 142.3
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.