CID 511180

Dihexyl [(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate

Structural Information

Molecular Formula
C22H37N2O7P
SMILES
CCCCCCOP(=O)(OCCCCCC)OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C22H37N2O7P/c1-4-6-8-10-14-28-32(27,29-15-11-9-7-5-2)30-17-19-12-13-20(31-19)24-16-18(3)21(25)23-22(24)26/h12-13,16,19-20H,4-11,14-15,17H2,1-3H3,(H,23,25,26)/t19-,20+/m0/s1
InChIKey
ZHXVRVFMMUBTPP-VQTJNVASSA-N
Compound name
dihexyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.23383 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.24111 215.2
[M+Na]+ 495.22305 219.1
[M-H]- 471.22655 216.4
[M+NH4]+ 490.26765 220.7
[M+K]+ 511.19699 217.1
[M+H-H2O]+ 455.23109 203.2
[M+HCOO]- 517.23203 236.0
[M+CH3COO]- 531.24768 233.6
[M+Na-2H]- 493.20850 211.4
[M]+ 472.23328 225.6
[M]- 472.23438 225.6
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.