CID 513231

1-[(2r,5s)-5-[(4-butyl-5-chloro-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C21H24ClN2O7P
SMILES
CCCCC1C2=C(C=CC=C2Cl)OP(=O)(O1)OC[C@@H]3C=C[C@@H](O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C21H24ClN2O7P/c1-3-4-7-16-19-15(22)6-5-8-17(19)31-32(27,30-16)28-12-14-9-10-18(29-14)24-11-13(2)20(25)23-21(24)26/h5-6,8-11,14,16,18H,3-4,7,12H2,1-2H3,(H,23,25,26)/t14-,16?,18+,32?/m0/s1
InChIKey
JGMQXPSFUSTZBV-JGQYHNOCSA-N
Compound name
1-[(2R,5S)-5-[(4-butyl-5-chloro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)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

482.10095 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.10823 211.3
[M+Na]+ 505.09017 220.6
[M-H]- 481.09367 219.4
[M+NH4]+ 500.13477 217.6
[M+K]+ 521.06411 219.0
[M+H-H2O]+ 465.09821 199.9
[M+HCOO]- 527.09915 225.3
[M+CH3COO]- 541.11480 233.4
[M+Na-2H]- 503.07562 208.5
[M]+ 482.10040 219.8
[M]- 482.10150 219.8
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.