CID 451739

Pddt

Structural Information

Molecular Formula
C41H73N2O11P
SMILES
CCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H]1CC[C@@H](O1)N2C=C(C(=O)NC2=O)C)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C41H73N2O11P/c1-4-6-8-10-12-14-16-18-20-22-24-26-38(44)50-31-36(54-39(45)27-25-23-21-19-17-15-13-11-9-7-5-2)33-52-55(48,49)51-32-35-28-29-37(53-35)43-30-34(3)40(46)42-41(43)47/h30,35-37H,4-29,31-33H2,1-3H3,(H,48,49)(H,42,46,47)/t35-,36-,37+/m0/s1
InChIKey
YGOZVTNYSOWSND-AGSXMJPOSA-N
Compound name
[(2S)-3-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

800.4952 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.50248 273.9
[M+Na]+ 823.48442 283.0
[M-H]- 799.48792 271.2
[M+NH4]+ 818.52902 284.7
[M+K]+ 839.45836 278.1
[M+H-H2O]+ 783.49246 270.6
[M+HCOO]- 845.49340 290.1
[M+CH3COO]- 859.50905 292.6
[M+Na-2H]- 821.46987 254.8
[M]+ 800.49465 276.5
[M]- 800.49575 276.5
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