CID 511186

1-[(2r,5s)-5-[[butylamino(2,2,2-trichloroethoxy)phosphoryl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C16H23Cl3N3O6P
SMILES
CCCCNP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OCC(Cl)(Cl)Cl
InChI
InChI=1S/C16H23Cl3N3O6P/c1-3-4-7-20-29(25,27-10-16(17,18)19)26-9-12-5-6-13(28-12)22-8-11(2)14(23)21-15(22)24/h5-6,8,12-13H,3-4,7,9-10H2,1-2H3,(H,20,25)(H,21,23,24)/t12-,13+,29?/m0/s1
InChIKey
PEVMXTJGSSAEOI-XFENETIMSA-N
Compound name
1-[(2R,5S)-5-[[butylamino(2,2,2-trichloroethoxy)phosphoryl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.039 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.04628 204.4
[M+Na]+ 512.02822 211.6
[M-H]- 488.03172 206.1
[M+NH4]+ 507.07282 211.2
[M+K]+ 528.00216 207.6
[M+H-H2O]+ 472.03626 195.6
[M+HCOO]- 534.03720 211.5
[M+CH3COO]- 548.05285 230.3
[M+Na-2H]- 510.01367 203.8
[M]+ 489.03845 212.9
[M]- 489.03955 212.9
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.