CID 3012037

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

Structural Information

Molecular Formula
C16H22N2O8
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCC(=O)O)O
InChI
InChI=1S/C16H22N2O8/c1-9-7-18(16(24)17-15(9)23)12-6-10(19)11(26-12)8-25-14(22)5-3-2-4-13(20)21/h7,10-12,19H,2-6,8H2,1H3,(H,20,21)(H,17,23,24)/t10-,11+,12+/m0/s1
InChIKey
PQITYXQEUHKOII-QJPTWQEYSA-N
Compound name
6-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.1376 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14488 180.9
[M+Na]+ 393.12682 186.9
[M-H]- 369.13032 181.9
[M+NH4]+ 388.17142 188.6
[M+K]+ 409.10076 185.1
[M+H-H2O]+ 353.13486 173.1
[M+HCOO]- 415.13580 194.5
[M+CH3COO]- 429.15145 209.2
[M+Na-2H]- 391.11227 177.9
[M]+ 370.13705 184.0
[M]- 370.13815 184.0
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.