CID 6474977

(e)-2-[(2,6-diaminopurin-9-yl)methyl]but-2-ene-1,4-diol

Structural Information

Molecular Formula
C10H14N6O2
SMILES
C1=NC2=C(N=C(N=C2N1C/C(=C\CO)/CO)N)N
InChI
InChI=1S/C10H14N6O2/c11-8-7-9(15-10(12)14-8)16(5-13-7)3-6(4-18)1-2-17/h1,5,17-18H,2-4H2,(H4,11,12,14,15)/b6-1+
InChIKey
APWYDWGLIAFIBW-LZCJLJQNSA-N
Compound name
(E)-2-[(2,6-diaminopurin-9-yl)methyl]but-2-ene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.11783 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12511 155.8
[M+Na]+ 273.10705 165.2
[M-H]- 249.11055 152.9
[M+NH4]+ 268.15165 168.5
[M+K]+ 289.08099 160.3
[M+H-H2O]+ 233.11509 147.4
[M+HCOO]- 295.11603 174.3
[M+CH3COO]- 309.13168 194.0
[M+Na-2H]- 271.09250 159.9
[M]+ 250.11728 154.7
[M]- 250.11838 154.7
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.