CID 3012036

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

Structural Information

Molecular Formula
C15H20N2O8
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCC(=O)O)O
InChI
InChI=1S/C15H20N2O8/c1-8-6-17(15(23)16-14(8)22)11-5-9(18)10(25-11)7-24-13(21)4-2-3-12(19)20/h6,9-11,18H,2-5,7H2,1H3,(H,19,20)(H,16,22,23)/t9-,10+,11+/m0/s1
InChIKey
IHXTZQNBNZQYJA-HBNTYKKESA-N
Compound name
5-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.12198 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.12926 176.4
[M+Na]+ 379.11120 182.9
[M-H]- 355.11470 177.7
[M+NH4]+ 374.15580 184.8
[M+K]+ 395.08514 181.3
[M+H-H2O]+ 339.11924 168.8
[M+HCOO]- 401.12018 190.4
[M+CH3COO]- 415.13583 206.3
[M+Na-2H]- 377.09665 173.9
[M]+ 356.12143 179.2
[M]- 356.12253 179.2
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.