CID 97627

Adenin-9-yl riburonosate(1-)

Structural Information

Molecular Formula
C10H11N5O5
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)O)O)N
InChI
InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1
InChIKey
IBYWUFHJUDTSOC-SOVPELCUSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

177
Patents

281.07602 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08330 158.9
[M+Na]+ 304.06524 168.8
[M-H]- 280.06874 159.9
[M+NH4]+ 299.10984 170.3
[M+K]+ 320.03918 166.3
[M+H-H2O]+ 264.07328 151.5
[M+HCOO]- 326.07422 174.3
[M+CH3COO]- 340.08987 169.5
[M+Na-2H]- 302.05069 159.8
[M]+ 281.07547 159.1
[M]- 281.07657 159.1
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