CID 511212

Benzeneacetic acid, .alpha.-[[[[(2s,5r)-5-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-2,5-dihydro-2-furanyl]methoxy]phenoxyphosphinyl]oxy]-, methyl ester

Structural Information

Molecular Formula
C25H25N2O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(OC3=CC=CC=C3)OC(C4=CC=CC=C4)C(=O)OC
InChI
InChI=1S/C25H25N2O9P/c1-17-15-27(25(30)26-23(17)28)21-14-13-20(34-21)16-33-37(31,35-19-11-7-4-8-12-19)36-22(24(29)32-2)18-9-5-3-6-10-18/h3-15,20-22H,16H2,1-2H3,(H,26,28,30)/t20-,21+,22?,37?/m0/s1
InChIKey
SHWASZPAMRQTHS-OEXLOIRESA-N
Compound name
methyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]oxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.12976 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.13704 216.4
[M+Na]+ 551.11898 219.5
[M-H]- 527.12248 224.9
[M+NH4]+ 546.16358 217.4
[M+K]+ 567.09292 219.6
[M+H-H2O]+ 511.12702 202.4
[M+HCOO]- 573.12796 236.7
[M+CH3COO]- 587.14361 240.0
[M+Na-2H]- 549.10443 213.7
[M]+ 528.12921 222.1
[M]- 528.13031 222.1
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.