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]+ 268.08156 156.2
[M+Na]+ 290.06350 165.8
[M-H]- 266.06700 155.7
[M+NH4]+ 285.10810 167.7
[M+K]+ 306.03744 161.3
[M+H-H2O]+ 250.07154 144.7
[M+HCOO]- 312.07248 164.6
[M+CH3COO]- 326.08813 195.4
[M+Na-2H]- 288.04895 154.0
[M]+ 267.07373 147.4
[M]- 267.07483 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.