CID 15957677

5-(4-hydroxybutynyl)-durd

Structural Information

Molecular Formula
C13H16N2O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CCCO)CO)O
InChI
InChI=1S/C13H16N2O6/c16-4-2-1-3-8-6-15(13(20)14-12(8)19)11-5-9(18)10(7-17)21-11/h6,9-11,16-18H,2,4-5,7H2,(H,14,19,20)/t9-,10+,11+/m0/s1
InChIKey
KAIBIHADRGRWCL-HBNTYKKESA-N
Compound name
5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

150
Patents

296.10083 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10811 163.2
[M+Na]+ 319.09005 172.9
[M-H]- 295.09355 161.1
[M+NH4]+ 314.13465 172.2
[M+K]+ 335.06399 168.2
[M+H-H2O]+ 279.09809 149.7
[M+HCOO]- 341.09903 172.4
[M+CH3COO]- 355.11468 197.6
[M+Na-2H]- 317.07550 162.1
[M]+ 296.10028 156.8
[M]- 296.10138 156.8
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