CID 3010623

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

Structural Information

Molecular Formula
C29H26O10
SMILES
COC1=CC(=CC(=C1OC(=O)OCC2=CC=CC=C2)OC)[C@H]3[C@@H]4[C@H](COC4=O)[C@@H](C5=CC6=C(C=C35)OCO6)O
InChI
InChI=1S/C29H26O10/c1-33-22-8-16(9-23(34-2)27(22)39-29(32)36-12-15-6-4-3-5-7-15)24-17-10-20-21(38-14-37-20)11-18(17)26(30)19-13-35-28(31)25(19)24/h3-11,19,24-26,30H,12-14H2,1-2H3/t19-,24+,25-,26+/m0/s1
InChIKey
LUYISNCEMZUKLT-QNMIOERPSA-N
Compound name
[4-[(5S,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.1526 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.15988 219.5
[M+Na]+ 557.14182 225.0
[M-H]- 533.14532 232.8
[M+NH4]+ 552.18642 226.0
[M+K]+ 573.11576 226.8
[M+H-H2O]+ 517.14986 212.8
[M+HCOO]- 579.15080 230.8
[M+CH3COO]- 593.16645 227.7
[M+Na-2H]- 555.12727 217.2
[M]+ 534.15205 228.2
[M]- 534.15315 228.2
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.