CID 5274004

2,4(1h,3h)-pyrimidinedione, 5-[(e)-2-(1-hydroxycyclopentyl)ethenyl]-1-[(2r,5s)-tetrahydro-5-(hydroxymethyl)-2-furanyl]-

Structural Information

Molecular Formula
C16H22N2O5
SMILES
C1CCC(C1)(/C=C/C2=CN(C(=O)NC2=O)[C@H]3CC[C@H](O3)CO)O
InChI
InChI=1S/C16H22N2O5/c19-10-12-3-4-13(23-12)18-9-11(14(20)17-15(18)21)5-8-16(22)6-1-2-7-16/h5,8-9,12-13,19,22H,1-4,6-7,10H2,(H,17,20,21)/b8-5+/t12-,13+/m0/s1
InChIKey
FTHFXJLVQMVLQH-DGYDABPTSA-N
Compound name
5-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.15286 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.160136 172.7
[M+Na]+ 345.142078 179.0
[M-H]- 321.145584 176.7
[M+NH4]+ 340.186683 186.1
[M+K]+ 361.116018 174.9
[M+H-H2O]+ 305.150120 165.9
[M+HCOO]- 367.151061 187.0
[M+CH3COO]- 381.166711 196.0
[M+Na-2H]- 343.127526 171.0
[M]+ 322.15231142 169.0
[M]- 322.15340858 169.0
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.