CID 467368

Chembl3558676

Structural Information

Molecular Formula
C46H87N3O11P2S
SMILES
CCCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@@H](O1)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C46H87N3O11P2S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-37-63-40-42(59-45(50)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2)39-57-62(54,55)60-61(52,53)56-38-41-33-34-44(58-41)49-36-35-43(47)48-46(49)51/h35-36,41-42,44H,3-34,37-40H2,1-2H3,(H,52,53)(H,54,55)(H2,47,48,51)/t41-,42?,44+/m0/s1
InChIKey
NGHKSCYQXBMCSH-UPYRYHCHSA-N
Compound name
[1-[[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-octadecylsulfanylpropan-2-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

951.55365 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.56093 308.6
[M+Na]+ 974.54287 313.1
[M-H]- 950.54637 300.6
[M+NH4]+ 969.58747 315.7
[M+K]+ 990.51681 310.5
[M+H-H2O]+ 934.55091 293.7
[M+HCOO]- 996.55185 320.2
[M+CH3COO]- 1010.5675 318.1
[M+Na-2H]- 972.52832 281.7
[M]+ 951.55310 310.8
[M]- 951.55420 310.8
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

No patent data available for this compound.