CID 11066525

Magnolignan a

Structural Information

Molecular Formula
C18H20O4
SMILES
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C[C@H](CO)O)O
InChI
InChI=1S/C18H20O4/c1-2-3-12-4-6-17(21)15(9-12)16-10-13(5-7-18(16)22)8-14(20)11-19/h2,4-7,9-10,14,19-22H,1,3,8,11H2/t14-/m1/s1
InChIKey
ORPULAPYNPMMAQ-CQSZACIVSA-N
Compound name
(2R)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

300.13617 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14345 170.6
[M+Na]+ 323.12539 177.0
[M-H]- 299.12889 172.2
[M+NH4]+ 318.16999 183.1
[M+K]+ 339.09933 171.3
[M+H-H2O]+ 283.13343 163.7
[M+HCOO]- 345.13437 187.4
[M+CH3COO]- 359.15002 197.5
[M+Na-2H]- 321.11084 170.6
[M]+ 300.13562 169.6
[M]- 300.13672 169.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe