CID 6473742

[(1r)-1-[[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethyl] (z)-octadec-9-enoate

Structural Information

Molecular Formula
C47H82N5O11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C47H82N5O11P/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-45(54)62-40(36-59-44(53)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-60-64(57,58)61-38-42-41(50-51-48)34-43(63-42)52-35-39(3)46(55)49-47(52)56/h18-19,35,40-43H,4-17,20-34,36-38H2,1-3H3,(H,57,58)(H,49,55,56)/b19-18-/t40-,41+,42-,43-/m1/s1
InChIKey
GSUJZGMYSDIRCY-MGZBFPESSA-N
Compound name
[(2R)-1-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

923.5748 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.58208 310.8
[M+Na]+ 946.56402 322.4
[M-H]- 922.56752 314.5
[M+NH4]+ 941.60862 324.4
[M+K]+ 962.53796 319.3
[M+H-H2O]+ 906.57206 298.2
[M+HCOO]- 968.57300 325.4
[M+CH3COO]- 982.58865 316.4
[M+Na-2H]- 944.54947 289.9
[M]+ 923.57425 305.6
[M]- 923.57535 305.6
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.