CID 11540468

4h-1,3,2-benzodioxaphosphorin-8-butanoic 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
C22H25N2O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP3(=O)OCC4=C(O3)C(=CC=C4)CCCC(=O)OC
InChI
InChI=1S/C22H25N2O9P/c1-14-11-24(22(27)23-21(14)26)18-10-9-17(32-18)13-31-34(28)30-12-16-7-3-5-15(20(16)33-34)6-4-8-19(25)29-2/h3,5,7,9-11,17-18H,4,6,8,12-13H2,1-2H3,(H,23,26,27)/t17-,18+,34?/m0/s1
InChIKey
WCOXKWRZXVVPNM-PRODDQLISA-N
Compound name
methyl 4-[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]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.12976 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.13704 212.2
[M+Na]+ 515.11898 218.7
[M-H]- 491.12248 219.9
[M+NH4]+ 510.16358 216.3
[M+K]+ 531.09292 219.9
[M+H-H2O]+ 475.12702 200.1
[M+HCOO]- 537.12796 229.9
[M+CH3COO]- 551.14361 236.1
[M+Na-2H]- 513.10443 209.8
[M]+ 492.12921 219.7
[M]- 492.13031 219.7
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.