CID 14189058

(8r,8'r,9s)-9-hydroxy-3,4-dimethoxy-3',4'-methylenoxy-9,9'-epoxylignan

Structural Information

Molecular Formula
C21H24O6
SMILES
COC1=C(C=C(C=C1)CC2C(COC2O)CC3=CC4=C(C=C3)OCO4)OC
InChI
InChI=1S/C21H24O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3
InChIKey
FDXPFHFRXMBVEU-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.1573 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16458 186.2
[M+Na]+ 395.14652 192.9
[M-H]- 371.15002 197.8
[M+NH4]+ 390.19112 198.3
[M+K]+ 411.12046 193.0
[M+H-H2O]+ 355.15456 180.7
[M+HCOO]- 417.15550 203.3
[M+CH3COO]- 431.17115 197.3
[M+Na-2H]- 393.13197 186.1
[M]+ 372.15675 191.9
[M]- 372.15785 191.9
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

No patent data available for this compound.