CID 131752438

(7'r,8'r)-4,7'-epoxy-3'-methoxy-4',5,9,9'-lignanetetrol 9'-glucoside

Structural Information

Molecular Formula
C25H32O11
SMILES
COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)CCCO)O)COC4C(C(C(C(O4)CO)O)O)O)O
InChI
InChI=1S/C25H32O11/c1-33-18-9-13(4-5-16(18)28)23-15(11-34-25-22(32)21(31)20(30)19(10-27)35-25)14-7-12(3-2-6-26)8-17(29)24(14)36-23/h4-5,7-9,15,19-23,25-32H,2-3,6,10-11H2,1H3
InChIKey
IZPTZYWDXAUURH-UHFFFAOYSA-N
Compound name
2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.19446 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.20174 220.4
[M+Na]+ 531.18368 228.1
[M+NH4]+ 526.22828 221.9
[M+K]+ 547.15762 228.9
[M-H]- 507.18718 222.8
[M+Na-2H]- 529.16913 217.0
[M]+ 508.19391 221.6
[M]- 508.19501 221.6
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.