CID 172915

4hkp

Structural Information

Molecular Formula
C9H14N3O9P
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)O
InChI
InChI=1S/C9H14N3O9P/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-15H,2H2,(H2,10,11,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
InChIKey
QONOHPMEMVHOPP-UAKXSSHOSA-N
Compound name
[(2R,3S,4R,5R)-5-(4-amino-5-hydroxy-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6
Patents

339.04675 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.054026 169.2
[M+Na]+ 362.035968 175.6
[M-H]- 338.039474 167.1
[M+NH4]+ 357.080573 176.8
[M+K]+ 378.009908 175.4
[M+H-H2O]+ 322.044010 160.0
[M+HCOO]- 384.044951 187.2
[M+CH3COO]- 398.060601 201.4
[M+Na-2H]- 360.021416 168.1
[M]+ 339.04620142 168.9
[M]- 339.04729858 168.9
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