CID 91989994

3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one

Structural Information

Molecular Formula
C40H44O13
SMILES
COC1=CC(=CC(=C1O)C(CO)C(C2=CC(=C(C=C2)O)OC)O)CC3C(COC3=O)CC4=CC5=C(C(=C4)OC)OC(C5CO)C6=CC(=C(C=C6)O)OC
InChI
InChI=1S/C40H44O13/c1-48-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-21(13-34(50-3)37(26)46)10-25-24(19-52-40(25)47)9-20-12-27-29(18-42)38(53-39(27)35(14-20)51-4)23-6-8-31(44)33(16-23)49-2/h5-8,11-16,24-25,28-29,36,38,41-46H,9-10,17-19H2,1-4H3
InChIKey
BQAUNBCJFDCZFB-UHFFFAOYSA-N
Compound name
3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

732.2782 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.28548 266.3
[M+Na]+ 755.26742 274.6
[M-H]- 731.27092 269.0
[M+NH4]+ 750.31202 270.8
[M+K]+ 771.24136 271.8
[M+H-H2O]+ 715.27546 253.4
[M+HCOO]- 777.27640 271.8
[M+CH3COO]- 791.29205 274.9
[M+Na-2H]- 753.25287 283.5
[M]+ 732.27765 286.9
[M]- 732.27875 286.9
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

patents stripe