CID 3012042

2,4(1h,3h)-pyrimidinedione, 1-[5-o-(6-carboxy-1-oxohexyl)-2-deoxy-.beta.-d-erythro-pentofuranosyl]-5-(2-thienyl)-

Structural Information

Molecular Formula
C20H24N2O8S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC=CS3)COC(=O)CCCCCC(=O)O)O
InChI
InChI=1S/C20H24N2O8S/c23-13-9-16(22-10-12(15-5-4-8-31-15)19(27)21-20(22)28)30-14(13)11-29-18(26)7-3-1-2-6-17(24)25/h4-5,8,10,13-14,16,23H,1-3,6-7,9,11H2,(H,24,25)(H,21,27,28)/t13-,14+,16+/m0/s1
InChIKey
KYIZCNDEPVOUFT-SQWLQELKSA-N
Compound name
7-[[(2R,3S,5R)-5-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.12534 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.13262 202.2
[M+Na]+ 475.11456 207.1
[M-H]- 451.11806 206.8
[M+NH4]+ 470.15916 208.7
[M+K]+ 491.08850 204.2
[M+H-H2O]+ 435.12260 195.4
[M+HCOO]- 497.12354 212.1
[M+CH3COO]- 511.13919 220.5
[M+Na-2H]- 473.10001 195.5
[M]+ 452.12479 207.5
[M]- 452.12589 207.5
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.