CID 16728600

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

Structural Information

Molecular Formula
C34H34N2O12
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)OC)OC
InChI
InChI=1S/C34H34N2O12/c1-16-12-36(34(40)35-32(16)38)27-6-5-18(48-27)13-44-28(37)11-20-19-9-23-24(47-15-46-23)10-21(19)29(30-22(20)14-45-33(30)39)17-7-25(41-2)31(43-4)26(8-17)42-3/h5-10,12,18,20,22,27,29-30H,11,13-15H2,1-4H3,(H,35,38,40)/t18-,20-,22+,27+,29+,30-/m0/s1
InChIKey
OSLXXXQDGKDELD-BZDRIENESA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 2-[(5R,5aR,8aR,9R)-6-oxo-5-(3,4,5-trimethoxyphenyl)-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

662.2112 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.21848 246.7
[M+Na]+ 685.20042 251.8
[M-H]- 661.20392 262.0
[M+NH4]+ 680.24502 245.6
[M+K]+ 701.17436 255.0
[M+H-H2O]+ 645.20846 241.3
[M+HCOO]- 707.20940 253.4
[M+CH3COO]- 721.22505 252.5
[M+Na-2H]- 683.18587 248.9
[M]+ 662.21065 254.3
[M]- 662.21175 254.3
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.