CID 73830447

8-acetoxy-4'-methoxypinoresinol 4-glucoside

Structural Information

Molecular Formula
C29H36O13
SMILES
CC(=O)OC12COC(C1COC2C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)C5=CC(=C(C=C5)OC)OC
InChI
InChI=1S/C29H36O13/c1-14(31)42-29-13-39-26(15-5-7-18(35-2)20(9-15)36-3)17(29)12-38-27(29)16-6-8-19(21(10-16)37-4)40-28-25(34)24(33)23(32)22(11-30)41-28/h5-10,17,22-28,30,32-34H,11-13H2,1-4H3
InChIKey
ZKCRENDTQNGLGO-UHFFFAOYSA-N
Compound name
[6-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

592.2156 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.22288 229.8
[M+Na]+ 615.20482 232.0
[M-H]- 591.20832 240.5
[M+NH4]+ 610.24942 232.1
[M+K]+ 631.17876 236.4
[M+H-H2O]+ 575.21286 224.5
[M+HCOO]- 637.21380 236.1
[M+CH3COO]- 651.22945 253.3
[M+Na-2H]- 613.19027 254.9
[M]+ 592.21505 237.7
[M]- 592.21615 237.7
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.