CID 145999182

3-[(3r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-ethynyl-3h-pyridine-2,6-dione

Structural Information

Molecular Formula
C12H13NO6
SMILES
C#CC1=CC(C(=O)NC1=O)C2[C@@H](C(C(O2)CO)O)O
InChI
InChI=1S/C12H13NO6/c1-2-5-3-6(12(18)13-11(5)17)10-9(16)8(15)7(4-14)19-10/h1,3,6-10,14-16H,4H2,(H,13,17,18)/t6?,7?,8?,9-,10?/m1/s1
InChIKey
VNPYRMRHVHZYIF-ZIHHOPMFSA-N
Compound name
3-[(3R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyl-3H-pyridine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.07428 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.081556 156.2
[M+Na]+ 290.063498 165.8
[M-H]- 266.067004 155.7
[M+NH4]+ 285.108103 167.7
[M+K]+ 306.037438 161.3
[M+H-H2O]+ 250.071540 144.7
[M+HCOO]- 312.072481 164.6
[M+CH3COO]- 326.088131 195.4
[M+Na-2H]- 288.048946 154.0
[M]+ 267.07373142 147.4
[M]- 267.07482858 147.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.