CID 6483632

3-hexadecoxypropyl [(2r,4r)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl hydrogen phosphate

Structural Information

Molecular Formula
C28H51N2O9P
SMILES
CCCCCCCCCCCCCCCCOCCCOP(=O)(O)OC[C@@H]1OC[C@@H](O1)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C28H51N2O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-35-19-17-20-37-40(33,34)38-23-26-36-22-25(39-26)30-21-24(2)27(31)29-28(30)32/h21,25-26H,3-20,22-23H2,1-2H3,(H,33,34)(H,29,31,32)/t25-,26-/m1/s1
InChIKey
NRJHQHKIOFQXOG-CLJLJLNGSA-N
Compound name
3-hexadecoxypropyl [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.3332 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.34048 247.8
[M+Na]+ 613.32242 246.9
[M-H]- 589.32592 246.6
[M+NH4]+ 608.36702 246.0
[M+K]+ 629.29636 245.5
[M+H-H2O]+ 573.33046 234.8
[M+HCOO]- 635.33140 262.9
[M+CH3COO]- 649.34705 253.9
[M+Na-2H]- 611.30787 241.3
[M]+ 590.33265 260.1
[M]- 590.33375 260.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.