CID 15957696

9-[(2rs,3sr)-2,3-dihydroxybutyl]adenine

Structural Information

Molecular Formula
C9H13N5O2
SMILES
C[C@@H]([C@@H](CN1C=NC2=C(N=CN=C21)N)O)O
InChI
InChI=1S/C9H13N5O2/c1-5(15)6(16)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-6,15-16H,2H2,1H3,(H2,10,11,12)/t5-,6+/m0/s1
InChIKey
AVHBHNKOSIYBKA-NTSWFWBYSA-N
Compound name
(2R,3S)-1-(6-aminopurin-9-yl)butane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

223.10692 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.11420 148.6
[M+Na]+ 246.09614 157.8
[M-H]- 222.09964 145.9
[M+NH4]+ 241.14074 162.7
[M+K]+ 262.07008 154.5
[M+H-H2O]+ 206.10418 140.5
[M+HCOO]- 268.10512 165.8
[M+CH3COO]- 282.12077 187.3
[M+Na-2H]- 244.08159 153.2
[M]+ 223.10637 148.6
[M]- 223.10747 148.6
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.