CID 3012039

2,4(1h,3h)-pyrimidinedione, 1-[5-o-[(4-carboxycyclohexyl)carbonyl]-2-deoxy-.beta.-d-erythro-pentofuranosyl]-5-methyl-

Structural Information

Molecular Formula
C18H24N2O8
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C3CCC(CC3)C(=O)O)O
InChI
InChI=1S/C18H24N2O8/c1-9-7-20(18(26)19-15(9)22)14-6-12(21)13(28-14)8-27-17(25)11-4-2-10(3-5-11)16(23)24/h7,10-14,21H,2-6,8H2,1H3,(H,23,24)(H,19,22,26)/t10?,11?,12-,13+,14+/m0/s1
InChIKey
QCIQOVAPYQCVTA-PNKMZZHYSA-N
Compound name
4-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.15326 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16054 187.8
[M+Na]+ 419.14248 192.1
[M-H]- 395.14598 191.6
[M+NH4]+ 414.18708 194.0
[M+K]+ 435.11642 190.2
[M+H-H2O]+ 379.15052 179.6
[M+HCOO]- 441.15146 197.7
[M+CH3COO]- 455.16711 214.4
[M+Na-2H]- 417.12793 182.7
[M]+ 396.15271 185.5
[M]- 396.15381 185.5
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.