CID 64959

Xanthosine

Structural Information

Molecular Formula
C10H12N4O6
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O
InChI
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
InChIKey
UBORTCNDUKBEOP-UUOKFMHZSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

197
References

5449
Patents

284.07568 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.08296 159.7
[M+Na]+ 307.06490 170.8
[M-H]- 283.06840 158.7
[M+NH4]+ 302.10950 170.5
[M+K]+ 323.03884 166.6
[M+H-H2O]+ 267.07294 153.1
[M+HCOO]- 329.07388 172.8
[M+CH3COO]- 343.08953 170.0
[M+Na-2H]- 305.05035 160.3
[M]+ 284.07513 159.7
[M]- 284.07623 159.7
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