CID 16728602

[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 2-[(5r,5ar,8ar,9r)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-6-oxo-5a,8,8a,9-tetrahydro-5h-isobenzofuro[6,5-f][1,3]benzodioxol-9-yl]acetate

Structural Information

Molecular Formula
C33H32N2O12
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)C[C@@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC
InChI
InChI=1S/C33H32N2O12/c1-15-11-35(33(40)34-31(15)38)26-5-4-17(47-26)12-43-27(36)10-19-18-8-22-23(46-14-45-22)9-20(18)28(29-21(19)13-44-32(29)39)16-6-24(41-2)30(37)25(7-16)42-3/h4-9,11,17,19,21,26,28-29,37H,10,12-14H2,1-3H3,(H,34,38,40)/t17-,19-,21+,26+,28+,29-/m0/s1
InChIKey
PORUPMIQVWQXHV-XQJHBVBLSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 2-[(5R,5aR,8aR,9R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.1955 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.20278 238.9
[M+Na]+ 671.18472 243.0
[M-H]- 647.18822 237.3
[M+NH4]+ 666.22932 241.3
[M+K]+ 687.15866 246.7
[M+H-H2O]+ 631.19276 231.0
[M+HCOO]- 693.19370 242.9
[M+CH3COO]- 707.20935 246.6
[M+Na-2H]- 669.17017 246.0
[M]+ 648.19495 251.4
[M]- 648.19605 251.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.