CID 25147290

(+/-)-9-[4,4-bis-(hydroxymethyl)-5-methylene-cyclopent-2-enyl] adenine

Structural Information

Molecular Formula
C13H15N5O2
SMILES
C=C1C(C=CC1(CO)CO)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C13H15N5O2/c1-8-9(2-3-13(8,4-19)5-20)18-7-17-10-11(14)15-6-16-12(10)18/h2-3,6-7,9,19-20H,1,4-5H2,(H2,14,15,16)
InChIKey
ADCAJQAPLGIFEM-UHFFFAOYSA-N
Compound name
[4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-5-methylidenecyclopent-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

273.1226 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12988 160.4
[M+Na]+ 296.11182 171.6
[M-H]- 272.11532 161.8
[M+NH4]+ 291.15642 176.5
[M+K]+ 312.08576 166.0
[M+H-H2O]+ 256.11986 152.4
[M+HCOO]- 318.12080 179.4
[M+CH3COO]- 332.13645 171.7
[M+Na-2H]- 294.09727 163.6
[M]+ 273.12205 160.6
[M]- 273.12315 160.6
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.