CID 65086

Psicofuranine

Structural Information

Molecular Formula
C11H15N5O5
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)CO)N
InChI
InChI=1S/C11H15N5O5/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-18)8(20)7(19)5(1-17)21-11/h3-5,7-8,17-20H,1-2H2,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKey
BNZYRKVSCLSXSJ-IOSLPCCCSA-N
Compound name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

27
References

241
Patents

297.10733 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11461 162.5
[M+Na]+ 320.09655 172.6
[M-H]- 296.10005 162.2
[M+NH4]+ 315.14115 174.9
[M+K]+ 336.07049 169.5
[M+H-H2O]+ 280.10459 155.7
[M+HCOO]- 342.10553 177.0
[M+CH3COO]- 356.12118 172.7
[M+Na-2H]- 318.08200 165.2
[M]+ 297.10678 163.1
[M]- 297.10788 163.1
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