CID 21119271

2,3-dihydroxypropyladenine

Structural Information

Molecular Formula
C8H11N5O2
SMILES
C1=NC2=NC(=NC(=C2N1)N)CC(CO)O
InChI
InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-6)13-5(12-7)1-4(15)2-14/h3-4,14-15H,1-2H2,(H3,9,10,11,12,13)
InChIKey
LNSNHUUHIDLEOY-UHFFFAOYSA-N
Compound name
3-(6-amino-7H-purin-2-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

52
References

6
Patents

209.09128 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.09856 144.0
[M+Na]+ 232.08050 153.6
[M-H]- 208.08400 140.0
[M+NH4]+ 227.12510 158.1
[M+K]+ 248.05444 149.1
[M+H-H2O]+ 192.08854 136.3
[M+HCOO]- 254.08948 161.1
[M+CH3COO]- 268.10513 181.2
[M+Na-2H]- 230.06595 149.8
[M]+ 209.09073 142.5
[M]- 209.09183 142.5
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

patents stripe