CID 3012041

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

Structural Information

Molecular Formula
C19H22N2O8S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC=CS3)COC(=O)CCCCC(=O)O)O
InChI
InChI=1S/C19H22N2O8S/c22-12-8-15(29-13(12)10-28-17(25)6-2-1-5-16(23)24)21-9-11(14-4-3-7-30-14)18(26)20-19(21)27/h3-4,7,9,12-13,15,22H,1-2,5-6,8,10H2,(H,23,24)(H,20,26,27)/t12-,13+,15+/m0/s1
InChIKey
CPCGLPLOGGZTLH-GZBFAFLISA-N
Compound name
6-[[(2R,3S,5R)-5-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.10968 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.11696 198.1
[M+Na]+ 461.09890 203.5
[M-H]- 437.10240 202.9
[M+NH4]+ 456.14350 205.1
[M+K]+ 477.07284 200.7
[M+H-H2O]+ 421.10694 191.4
[M+HCOO]- 483.10788 208.3
[M+CH3COO]- 497.12353 217.6
[M+Na-2H]- 459.08435 191.8
[M]+ 438.10913 203.0
[M]- 438.11023 203.0
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.