CID 452651

Chembl3558649

Structural Information

Molecular Formula
C31H56N5O9P
SMILES
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OCC
InChI
InChI=1S/C31H56N5O9P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-41-22-26(42-5-2)23-43-46(39,40)44-24-28-27(34-35-32)20-29(45-28)36-21-25(3)30(37)33-31(36)38/h21,26-29H,4-20,22-24H2,1-3H3,(H,39,40)(H,33,37,38)/t26?,27-,28+,29+/m0/s1
InChIKey
VWBKFMVWKPMJJQ-WGAJCZKHSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-ethoxy-3-hexadecoxypropyl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

673.3816 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.38888 263.9
[M+Na]+ 696.37082 277.2
[M-H]- 672.37432 267.0
[M+NH4]+ 691.41542 272.6
[M+K]+ 712.34476 267.7
[M+H-H2O]+ 656.37886 251.3
[M+HCOO]- 718.37980 287.9
[M+CH3COO]- 732.39545 273.1
[M+Na-2H]- 694.35627 247.1
[M]+ 673.38105 256.5
[M]- 673.38215 256.5
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.