CID 15957678

5-(3-hydroxypentynyl)-durd

Structural Information

Molecular Formula
C14H18N2O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CCCCO)CO)O
InChI
InChI=1S/C14H18N2O6/c17-5-3-1-2-4-9-7-16(14(21)15-13(9)20)12-6-10(19)11(8-18)22-12/h7,10-12,17-19H,1,3,5-6,8H2,(H,15,20,21)/t10-,11+,12+/m0/s1
InChIKey
MTJSWISCRCFSQT-QJPTWQEYSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-hydroxypent-1-ynyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

310.1165 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12378 166.9
[M+Na]+ 333.10572 176.2
[M-H]- 309.10922 164.7
[M+NH4]+ 328.15032 175.4
[M+K]+ 349.07966 171.3
[M+H-H2O]+ 293.11376 153.3
[M+HCOO]- 355.11470 175.9
[M+CH3COO]- 369.13035 200.3
[M+Na-2H]- 331.09117 165.4
[M]+ 310.11595 160.8
[M]- 310.11705 160.8
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