CID 6536758

[(z)-[(2s,5r)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-ylidene]amino] acetate

Structural Information

Molecular Formula
C12H15N3O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C/C(=N/OC(=O)C)/[C@H](O2)CO
InChI
InChI=1S/C12H15N3O6/c1-6-4-15(12(19)13-11(6)18)10-3-8(9(5-16)20-10)14-21-7(2)17/h4,9-10,16H,3,5H2,1-2H3,(H,13,18,19)/b14-8-/t9-,10-/m1/s1
InChIKey
YUONALJBFIAJOF-ICDWRCRZSA-N
Compound name
[(Z)-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]amino] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.0961 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10338 162.7
[M+Na]+ 320.08532 171.5
[M-H]- 296.08882 167.1
[M+NH4]+ 315.12992 175.0
[M+K]+ 336.05926 169.9
[M+H-H2O]+ 280.09336 154.9
[M+HCOO]- 342.09430 182.4
[M+CH3COO]- 356.10995 200.6
[M+Na-2H]- 318.07077 163.7
[M]+ 297.09555 165.0
[M]- 297.09665 165.0
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

No patent data available for this compound.