CID 5272831

[(2r,3s,4s,5r)-5-(2,4-dioxo-5-prop-1-ynyl-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hexadecyl hydrogen phosphate

Structural Information

Molecular Formula
C28H47N2O9P
SMILES
CCCCCCCCCCCCCCCCOP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=C(C(=O)NC2=O)C#CC)O)O
InChI
InChI=1S/C28H47N2O9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-37-40(35,36)38-21-23-24(31)25(32)27(39-23)30-20-22(18-4-2)26(33)29-28(30)34/h20,23-25,27,31-32H,3,5-17,19,21H2,1-2H3,(H,35,36)(H,29,33,34)/t23-,24-,25+,27-/m1/s1
InChIKey
MNVZDOHLWPGVSU-HIQYAUPDSA-N
Compound name
[(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.30194 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.30922 228.1
[M+Na]+ 609.29116 230.4
[M-H]- 585.29466 223.0
[M+NH4]+ 604.33576 226.6
[M+K]+ 625.26510 226.7
[M+H-H2O]+ 569.29920 210.8
[M+HCOO]- 631.30014 236.5
[M+CH3COO]- 645.31579 250.9
[M+Na-2H]- 607.27661 220.1
[M]+ 586.30139 229.9
[M]- 586.30249 229.9
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.