CID 512182

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

Structural Information

Molecular Formula
C23H38N2O6
SMILES
CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C[C@@H]([C@H]1O)CO)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C23H38N2O6/c1-3-4-5-6-7-8-9-10-11-12-19(27)31-21-18(13-17(15-26)20(21)28)25-14-16(2)22(29)24-23(25)30/h14,17-18,20-21,26,28H,3-13,15H2,1-2H3,(H,24,29,30)/t17-,18-,20-,21-/m1/s1
InChIKey
DRAVRQQFBGIWJV-VURPSTOHSA-N
Compound name
[(1R,2R,3R,5R)-2-hydroxy-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.27298 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.28026 207.4
[M+Na]+ 461.26220 211.5
[M-H]- 437.26570 206.7
[M+NH4]+ 456.30680 214.4
[M+K]+ 477.23614 206.2
[M+H-H2O]+ 421.27024 198.8
[M+HCOO]- 483.27118 220.0
[M+CH3COO]- 497.28683 225.7
[M+Na-2H]- 459.24765 200.3
[M]+ 438.27243 211.2
[M]- 438.27353 211.2
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.