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 217.4
[M+Na]+ 531.18368 220.5
[M-H]- 507.18718 220.6
[M+NH4]+ 526.22828 219.4
[M+K]+ 547.15762 220.2
[M+H-H2O]+ 491.19172 209.9
[M+HCOO]- 553.19266 222.8
[M+CH3COO]- 567.20831 234.8
[M+Na-2H]- 529.16913 212.5
[M]+ 508.19391 220.6
[M]- 508.19501 220.6
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.