CID 492161

9-.beta.-d-arabinofuranosyladenine, 5'-phosphate, 1-oxide

Structural Information

Molecular Formula
C10H14N5O8P
SMILES
C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CN(C2=N)O
InChI
InChI=1S/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10-11,16-18H,1H2,(H2,19,20,21)/t4-,6-,7+,10-/m1/s1
InChIKey
NHPUYVZFYMGZQX-UHTZMRCNSA-N
Compound name
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxy-6-iminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.058 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.06528 175.3
[M+Na]+ 386.04722 182.7
[M-H]- 362.05072 173.2
[M+NH4]+ 381.09182 182.3
[M+K]+ 402.02116 181.9
[M+H-H2O]+ 346.05526 166.3
[M+HCOO]- 408.05620 192.5
[M+CH3COO]- 422.07185 205.8
[M+Na-2H]- 384.03267 175.4
[M]+ 363.05745 176.6
[M]- 363.05855 176.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.