CID 3012040

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

Structural Information

Molecular Formula
C18H20N2O8S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC=CS3)COC(=O)CCCC(=O)O)O
InChI
InChI=1S/C18H20N2O8S/c21-11-7-14(28-12(11)9-27-16(24)5-1-4-15(22)23)20-8-10(13-3-2-6-29-13)17(25)19-18(20)26/h2-3,6,8,11-12,14,21H,1,4-5,7,9H2,(H,22,23)(H,19,25,26)/t11-,12+,14+/m0/s1
InChIKey
MQQQDSUOWKMYQE-OUCADQQQSA-N
Compound name
5-[[(2R,3S,5R)-5-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.09402 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.10130 193.9
[M+Na]+ 447.08324 199.8
[M-H]- 423.08674 198.9
[M+NH4]+ 442.12784 201.6
[M+K]+ 463.05718 197.2
[M+H-H2O]+ 407.09128 187.5
[M+HCOO]- 469.09222 204.5
[M+CH3COO]- 483.10787 214.8
[M+Na-2H]- 445.06869 188.1
[M]+ 424.09347 198.6
[M]- 424.09457 198.6
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.