CID 147104

9-(4-hydroxy-3-(hydroxymethyl)-2-butenyl)adenine

Structural Information

Molecular Formula
C10H13N5O2
SMILES
C1=NC(=C2C(=N1)N(C=N2)CC=C(CO)CO)N
InChI
InChI=1S/C10H13N5O2/c11-9-8-10(13-5-12-9)15(6-14-8)2-1-7(3-16)4-17/h1,5-6,16-17H,2-4H2,(H2,11,12,13)
InChIKey
GVACIKDVFKGHHK-UHFFFAOYSA-N
Compound name
2-[2-(6-aminopurin-9-yl)ethylidene]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

235.10692 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.11420 152.1
[M+Na]+ 258.09614 161.5
[M-H]- 234.09964 149.1
[M+NH4]+ 253.14074 165.7
[M+K]+ 274.07008 156.8
[M+H-H2O]+ 218.10418 143.7
[M+HCOO]- 280.10512 170.2
[M+CH3COO]- 294.12077 187.9
[M+Na-2H]- 256.08159 157.3
[M]+ 235.10637 152.3
[M]- 235.10747 152.3
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.