CID 11493075

1-((2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-(pent-1-yn-1-yl)pyrimidine-2,4(1h,3h)-dione

Structural Information

Molecular Formula
C14H18N2O5
SMILES
CCCC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C14H18N2O5/c1-2-3-4-5-9-7-16(14(20)15-13(9)19)12-6-10(18)11(8-17)21-12/h7,10-12,17-18H,2-3,6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m0/s1
InChIKey
HRSBDXXXHGAUJF-QJPTWQEYSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

375
Patents

294.12158 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12886 163.7
[M+Na]+ 317.11080 173.7
[M-H]- 293.11430 162.7
[M+NH4]+ 312.15540 173.6
[M+K]+ 333.08474 168.8
[M+H-H2O]+ 277.11884 150.0
[M+HCOO]- 339.11978 173.9
[M+CH3COO]- 353.13543 200.0
[M+Na-2H]- 315.09625 162.5
[M]+ 294.12103 158.0
[M]- 294.12213 158.0
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