CID 446824

3'-oxo-adenosine

Structural Information

Molecular Formula
C10H11N5O4
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H](C(=O)[C@H](O3)CO)O)N
InChI
InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,7,10,16,18H,1H2,(H2,11,12,13)/t4-,7-,10-/m1/s1
InChIKey
MIAZJCOESMXYNJ-XMRAEQSQSA-N
Compound name
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

265.08112 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08840 156.1
[M+Na]+ 288.07034 167.1
[M-H]- 264.07384 158.2
[M+NH4]+ 283.11494 169.1
[M+K]+ 304.04428 164.2
[M+H-H2O]+ 248.07838 148.4
[M+HCOO]- 310.07932 173.8
[M+CH3COO]- 324.09497 167.7
[M+Na-2H]- 286.05579 158.3
[M]+ 265.08057 157.3
[M]- 265.08167 157.3
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