CID 497794

[(1s)-1-[(4-amino-2-oxo-pyrimidin-1-yl)methyl]-2-hydroxy-ethoxy]methyl-[(2r)-2-benzyloxy-3-octadecoxy-propoxy]phosphinic acid

Structural Information

Molecular Formula
C36H62N3O8P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(CO[C@@H](CN1C=CC(=NC1=O)N)CO)O)OCC2=CC=CC=C2
InChI
InChI=1S/C36H62N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-44-29-34(45-28-32-21-18-17-19-22-32)30-47-48(42,43)31-46-33(27-40)26-39-24-23-35(37)38-36(39)41/h17-19,21-24,33-34,40H,2-16,20,25-31H2,1H3,(H,42,43)(H2,37,38,41)/t33-,34+/m0/s1
InChIKey
RDPZVURVEFPPIB-SZAHLOSFSA-N
Compound name
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

695.4274 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.43468 238.4
[M+Na]+ 718.41662 246.5
[M-H]- 694.42012 231.6
[M+NH4]+ 713.46122 241.1
[M+K]+ 734.39056 238.0
[M+H-H2O]+ 678.42466 258.1
[M+HCOO]- 740.42560 251.5
[M+CH3COO]- 754.44125 276.9
[M+Na-2H]- 716.40207 265.7
[M]+ 695.42685 234.7
[M]- 695.42795 234.7
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.