CID 5272830

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

Structural Information

Molecular Formula
C24H39N2O9P
SMILES
CCCCCCCCCCCCOP(=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/C24H39N2O9P/c1-3-5-6-7-8-9-10-11-12-13-15-33-36(31,32)34-17-19-20(27)21(28)23(35-19)26-16-18(14-4-2)22(29)25-24(26)30/h16,19-21,23,27-28H,3,5-13,15,17H2,1-2H3,(H,31,32)(H,25,29,30)/t19-,20-,21+,23-/m1/s1
InChIKey
DQOPKSMUUBSYBB-CUDBPUKSSA-N
Compound name
[(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.2393 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.24658 213.8
[M+Na]+ 553.22852 217.7
[M-H]- 529.23202 209.3
[M+NH4]+ 548.27312 214.3
[M+K]+ 569.20246 214.6
[M+H-H2O]+ 513.23656 197.0
[M+HCOO]- 575.23750 223.3
[M+CH3COO]- 589.25315 240.7
[M+Na-2H]- 551.21397 207.2
[M]+ 530.23875 214.4
[M]- 530.23985 214.4
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.