CID 170542230

2549050-07-7

Structural Information

Molecular Formula
C59H109N6O13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCOCCOCCOP(=O)(O)OCCN1CCC(CC1)CN2C3=NC(=NC(=C3NC2=O)N)O[C@@H](C)CCC)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C59H109N6O13P/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-33-53(66)74-49-52(78-54(67)34-31-29-27-25-23-21-19-17-15-13-11-9-6-2)48-73-44-43-71-41-42-72-45-46-76-79(69,70)75-40-39-64-37-35-51(36-38-64)47-65-57-55(61-59(65)68)56(60)62-58(63-57)77-50(4)32-7-3/h50-52H,5-49H2,1-4H3,(H,61,68)(H,69,70)(H2,60,62,63)/t50-,52-/m0/s1
InChIKey
PGHXDXJDKBHTAD-WAEHRUBESA-N
Compound name
[(2S)-3-[2-[2-[2-[2-[4-[[6-amino-8-oxo-2-[(2S)-pentan-2-yl]oxy-7H-purin-9-yl]methyl]piperidin-1-yl]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]-2-hexadecanoyloxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1140.779 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1141.7863 341.6
[M+Na]+ 1163.7682 350.0
[M-H]- 1139.7717 336.6
[M+NH4]+ 1158.8128 353.8
[M+K]+ 1179.7422 347.2
[M+H-H2O]+ 1123.7763 336.2
[M+HCOO]- 1185.7772 345.6
[M+CH3COO]- 1199.7929 348.4
[M+Na-2H]- 1161.7537 341.0
[M]+ 1140.7785 348.1
[M]- 1140.7795 348.1
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.