CID 175227

Neplanocin b

Structural Information

Molecular Formula
C11H13N5O4
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@@]([C@@H]3O)(O4)CO)O)N
InChI
InChI=1S/C11H13N5O4/c12-9-4-10(14-2-13-9)16(3-15-4)5-6(18)8-11(1-17,20-8)7(5)19/h2-3,5-8,17-19H,1H2,(H2,12,13,14)/t5-,6-,7+,8-,11+/m0/s1
InChIKey
KFVDGQIFGNKMLJ-WELJQELGSA-N
Compound name
(1R,2R,3S,4S,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexane-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

18
Patents

279.09674 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10402 164.1
[M+Na]+ 302.08596 176.3
[M+NH4]+ 297.13056 171.4
[M+K]+ 318.05990 176.5
[M-H]- 278.08946 171.9
[M+Na-2H]- 300.07141 169.0
[M]+ 279.09619 169.0
[M]- 279.09729 169.0
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