CID 11659906

77887-20-8

Structural Information

Molecular Formula
C17H16N2O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CC3=CC=CC=C3)CO)O
InChI
InChI=1S/C17H16N2O5/c20-10-14-13(21)8-15(24-14)19-9-12(16(22)18-17(19)23)7-6-11-4-2-1-3-5-11/h1-5,9,13-15,20-21H,8,10H2,(H,18,22,23)/t13-,14+,15+/m0/s1
InChIKey
HJLOBSRXCVPYOM-RRFJBIMHSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

328.10593 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.113206 175.7
[M+Na]+ 351.095148 186.0
[M-H]- 327.098654 177.1
[M+NH4]+ 346.139753 183.7
[M+K]+ 367.069088 179.0
[M+H-H2O]+ 311.103190 160.7
[M+HCOO]- 373.104131 185.9
[M+CH3COO]- 387.119781 183.4
[M+Na-2H]- 349.080596 174.4
[M]+ 328.10538142 168.4
[M]- 328.10647858 168.4
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