CID 512181

[(1r,2r,3r,5r)-2-hydroxy-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)cyclopentyl] decanoate

Structural Information

Molecular Formula
C21H34N2O6
SMILES
CCCCCCCCCC(=O)O[C@@H]1[C@@H](C[C@@H]([C@H]1O)CO)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C21H34N2O6/c1-3-4-5-6-7-8-9-10-17(25)29-19-16(11-15(13-24)18(19)26)23-12-14(2)20(27)22-21(23)28/h12,15-16,18-19,24,26H,3-11,13H2,1-2H3,(H,22,27,28)/t15-,16-,18-,19-/m1/s1
InChIKey
AAOOBHJJIDFNHG-PSBWJHGTSA-N
Compound name
[(1R,2R,3R,5R)-2-hydroxy-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.2417 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.24898 198.9
[M+Na]+ 433.23092 203.9
[M-H]- 409.23442 198.6
[M+NH4]+ 428.27552 207.0
[M+K]+ 449.20486 199.0
[M+H-H2O]+ 393.23896 190.6
[M+HCOO]- 455.23990 212.1
[M+CH3COO]- 469.25555 219.9
[M+Na-2H]- 431.21637 192.8
[M]+ 410.24115 202.0
[M]- 410.24225 202.0
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.