CID 147591

34973-27-8

Structural Information

Molecular Formula
C9H16N3O15P3
SMILES
C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C9H16N3O15P3/c13-6-4(3-24-29(20,21)27-30(22,23)26-28(17,18)19)25-8(7(6)14)12-2-1-5(11-16)10-9(12)15/h1-2,4,6-8,13-14,16H,3H2,(H,20,21)(H,22,23)(H,10,11,15)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1
InChIKey
BNIQIYMICUFERK-XVFCMESISA-N
Compound name
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

498.97943 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.98671 189.9
[M+Na]+ 521.96865 193.6
[M-H]- 497.97215 186.8
[M+NH4]+ 517.01325 189.8
[M+K]+ 537.94259 189.4
[M+H-H2O]+ 481.97669 176.7
[M+HCOO]- 543.97763 192.8
[M+CH3COO]- 557.99328 226.8
[M+Na-2H]- 519.95410 193.6
[M]+ 498.97888 178.0
[M]- 498.97998 178.0
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