CID 150959

6-aza-ump

Structural Information

Molecular Formula
C8H12N3O9P
SMILES
C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
InChI
InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
InChIKey
LRVZOSYMNMNQFR-SHUUEZRQSA-N
Compound name
[(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

51
Patents

325.03113 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.03841 164.6
[M+Na]+ 348.02035 171.7
[M-H]- 324.02385 161.5
[M+NH4]+ 343.06495 171.7
[M+K]+ 363.99429 171.1
[M+H-H2O]+ 308.02839 155.1
[M+HCOO]- 370.02933 181.4
[M+CH3COO]- 384.04498 193.8
[M+Na-2H]- 346.00580 164.6
[M]+ 325.03058 164.9
[M]- 325.03168 164.9
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