CID 11477914

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]-, tert-butyl ester, 2-oxide

Structural Information

Molecular Formula
C24H29N2O9P
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(C)(C)C
InChI
InChI=1S/C24H29N2O9P/c1-15-12-26(23(29)25-22(15)28)19-10-9-18(33-19)14-32-36(30)31-13-17-7-5-6-16(21(17)35-36)8-11-20(27)34-24(2,3)4/h5-7,9-10,12,18-19H,8,11,13-14H2,1-4H3,(H,25,28,29)/t18-,19+,36?/m0/s1
InChIKey
GBAQJROIWBIAHA-UJRJRHCCSA-N
Compound name
tert-butyl 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

520.1611 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.16838 221.5
[M+Na]+ 543.15032 227.3
[M-H]- 519.15382 229.1
[M+NH4]+ 538.19492 224.6
[M+K]+ 559.12426 229.1
[M+H-H2O]+ 503.15836 210.0
[M+HCOO]- 565.15930 236.9
[M+CH3COO]- 579.17495 241.7
[M+Na-2H]- 541.13577 220.0
[M]+ 520.16055 229.0
[M]- 520.16165 229.0
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.