CID 440416

4g0p

Structural Information

Molecular Formula
C9H15N2O9P
SMILES
C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
InChI
InChI=1S/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKey
NBWDKGJHOHJBRJ-XVFCMESISA-N
Compound name
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

326.0515 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.05878 166.8
[M+Na]+ 349.04072 171.0
[M-H]- 325.04422 163.5
[M+NH4]+ 344.08532 175.0
[M+K]+ 365.01466 170.7
[M+H-H2O]+ 309.04876 158.5
[M+HCOO]- 371.04970 180.5
[M+CH3COO]- 385.06535 194.9
[M+Na-2H]- 347.02617 164.5
[M]+ 326.05095 163.3
[M]- 326.05205 163.3
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