CID 135410906

Loxoribine

Structural Information

Molecular Formula
C13H17N5O6
SMILES
C=CCN1C2=C(N=C(NC2=O)N)N(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1
InChIKey
VDCRFBBZFHHYGT-IOSLPCCCSA-N
Compound name
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

79
References

17067
Patents

339.1179 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12518 178.0
[M+Na]+ 362.10712 186.9
[M+NH4]+ 357.15172 179.5
[M+K]+ 378.08106 189.9
[M-H]- 338.11062 176.3
[M+Na-2H]- 360.09257 176.1
[M]+ 339.11735 178.0
[M]- 339.11845 178.0
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