CID 44566585

7-hydroxysecoisolariciresinol

Structural Information

Molecular Formula
C20H26O7
SMILES
COC1=C(C=CC(=C1)C[C@@H](CO)[C@H](CO)C(C2=CC(=C(C=C2)O)OC)O)O
InChI
InChI=1S/C20H26O7/c1-26-18-8-12(3-5-16(18)23)7-14(10-21)15(11-22)20(25)13-4-6-17(24)19(9-13)27-2/h3-6,8-9,14-15,20-25H,7,10-11H2,1-2H3/t14-,15-,20?/m0/s1
InChIKey
VPDBTIFHPUYJJJ-HGUAOMBGSA-N
Compound name
(2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

378.16785 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.175126 188.5
[M+Na]+ 401.157068 191.8
[M-H]- 377.160574 188.3
[M+NH4]+ 396.201673 196.6
[M+K]+ 417.131008 189.3
[M+H-H2O]+ 361.165110 180.7
[M+HCOO]- 423.166051 201.4
[M+CH3COO]- 437.181701 210.9
[M+Na-2H]- 399.142516 184.9
[M]+ 378.16730142 190.2
[M]- 378.16839858 190.2
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