CID 485305

[3-[[(2r,5s)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate

Structural Information

Molecular Formula
C43H78N3O10PS
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H]1O[C@@H](CS1)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C43H78N3O10PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(47)52-33-37(55-41(48)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-53-57(50,51)54-35-42-56-39(36-58-42)46-32-31-38(44)45-43(46)49/h31-32,37,39,42H,3-30,33-36H2,1-2H3,(H,50,51)(H2,44,45,49)/t37?,39-,42+/m0/s1
InChIKey
HIUXTJSVYCCZBO-BHZPQWBSSA-N
Compound name
[3-[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

859.5145 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.52178 293.4
[M+Na]+ 882.50372 301.9
[M-H]- 858.50722 286.7
[M+NH4]+ 877.54832 302.0
[M+K]+ 898.47766 297.7
[M+H-H2O]+ 842.51176 289.0
[M+HCOO]- 904.51270 305.2
[M+CH3COO]- 918.52835 304.3
[M+Na-2H]- 880.48917 271.6
[M]+ 859.51395 294.8
[M]- 859.51505 294.8
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

patents stripe