CID 497296

(4-acetoxy-phenyl)-{[1-(4-acetoxy-phenyl)-2-methoxycarbonyl-ethoxy]-[(2s,5r)-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-2,5-dihydro-furan-2-ylmethoxy]-phosphoryloxy}-propionic acid methyl ester

Structural Information

Molecular Formula
C34H37N2O15P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(OC(CC(=O)OC)C3=CC=C(C=C3)OC(=O)C)OC(CC(=O)OC)C4=CC=C(C=C4)OC(=O)C
InChI
InChI=1S/C34H37N2O15P/c1-20-18-36(34(42)35-33(20)41)30-15-14-27(49-30)19-46-52(43,50-28(16-31(39)44-4)23-6-10-25(11-7-23)47-21(2)37)51-29(17-32(40)45-5)24-8-12-26(13-9-24)48-22(3)38/h6-15,18,27-30H,16-17,19H2,1-5H3,(H,35,41,42)/t27-,28?,29?,30+,52?/m0/s1
InChIKey
WBSZNVLPINWVKI-GIAXZMIPSA-N
Compound name
methyl 3-(4-acetyloxyphenyl)-3-[[1-(4-acetyloxyphenyl)-3-methoxy-3-oxopropoxy]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

744.1932 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.20048 245.5
[M+Na]+ 767.18242 250.6
[M-H]- 743.18592 248.3
[M+NH4]+ 762.22702 248.0
[M+K]+ 783.15636 237.4
[M+H-H2O]+ 727.19046 227.4
[M+HCOO]- 789.19140 249.7
[M+CH3COO]- 803.20705 280.7
[M+Na-2H]- 765.16787 257.3
[M]+ 744.19265 263.4
[M]- 744.19375 263.4
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.