CID 16728604

[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 2-[(3ar,4r,9s,9ar)-6,7-dimethoxy-3-oxo-4-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1h-benzo[f]isobenzofuran-9-yl]acetate

Structural Information

Molecular Formula
C35H38N2O12
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=CC(=C(C=C35)OC)OC)C6=CC(=C(C(=C6)OC)OC)OC
InChI
InChI=1S/C35H38N2O12/c1-17-14-37(35(41)36-33(17)39)28-8-7-19(49-28)15-47-29(38)13-21-20-11-24(42-2)25(43-3)12-22(20)30(31-23(21)16-48-34(31)40)18-9-26(44-4)32(46-6)27(10-18)45-5/h7-12,14,19,21,23,28,30-31H,13,15-16H2,1-6H3,(H,36,39,41)/t19-,21+,23+,28+,30+,31-/m0/s1
InChIKey
KTXSIXTWLRXHLR-QKBXZORNSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 2-[(3aR,4R,9S,9aR)-6,7-dimethoxy-3-oxo-4-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-9-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

678.2425 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.24978 256.3
[M+Na]+ 701.23172 261.0
[M-H]- 677.23522 269.1
[M+NH4]+ 696.27632 254.3
[M+K]+ 717.20566 262.8
[M+H-H2O]+ 661.23976 246.5
[M+HCOO]- 723.24070 265.1
[M+CH3COO]- 737.25635 277.7
[M+Na-2H]- 699.21717 247.4
[M]+ 678.24195 268.8
[M]- 678.24305 268.8
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.