CID 372852

Nsc648541

Structural Information

Molecular Formula
C46H85N5O12P2S
SMILES
CCCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OP(=O)(O)OCC1C(CC(O1)N2C=CC(=O)NC2=O)N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C46H85N5O12P2S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35-66-39-40(61-45(53)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2)37-59-64(55,56)63-65(57,58)60-38-42-41(49-50-47)36-44(62-42)51-34-33-43(52)48-46(51)54/h33-34,40-42,44H,3-32,35-39H2,1-2H3,(H,55,56)(H,57,58)(H,48,52,54)
InChIKey
NDMSTOVKUSQDAK-UHFFFAOYSA-N
Compound name
[1-[[[3-azido-5-(2,4-dioxopyrimidin-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

993.53906 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.54634 330.3
[M+Na]+ 1016.5283 336.1
[M-H]- 992.53178 329.4
[M+NH4]+ 1011.5729 340.6
[M+K]+ 1032.5022 334.1
[M+H-H2O]+ 976.53632 307.4
[M+HCOO]- 1038.5373 343.5
[M+CH3COO]- 1052.5529 321.6
[M+Na-2H]- 1014.5137 303.0
[M]+ 993.53851 326.6
[M]- 993.53961 326.6
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.