CID 11465728

4h-1,3,2-benzodioxaphosphorin-8-propanoic acid, 2-[[(2s,5r)-5-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-2,5-dihydro-2-furanyl]methoxy]-, methyl ester, 2-oxide

Structural Information

Molecular Formula
C21H23N2O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP3(=O)OCC4=C(O3)C(=CC=C4)CCC(=O)OC
InChI
InChI=1S/C21H23N2O9P/c1-13-10-23(21(26)22-20(13)25)17-8-7-16(31-17)12-30-33(27)29-11-15-5-3-4-14(19(15)32-33)6-9-18(24)28-2/h3-5,7-8,10,16-17H,6,9,11-12H2,1-2H3,(H,22,25,26)/t16-,17+,33?/m0/s1
InChIKey
XSWZYHFLZDMZMT-WXECNQLXSA-N
Compound name
methyl 3-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-8-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.1141 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.12138 207.7
[M+Na]+ 501.10332 214.6
[M-H]- 477.10682 215.5
[M+NH4]+ 496.14792 212.3
[M+K]+ 517.07726 216.0
[M+H-H2O]+ 461.11136 195.7
[M+HCOO]- 523.11230 225.7
[M+CH3COO]- 537.12795 233.2
[M+Na-2H]- 499.08877 205.8
[M]+ 478.11355 214.9
[M]- 478.11465 214.9
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.