CID 71580863

Strebluslignanol f

Structural Information

Molecular Formula
C36H36O6
SMILES
C[C@@H]1[C@H](O[C@@H]([C@H](O1)C)C2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CC=C)O)C4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC=C)O
InChI
InChI=1S/C36H36O6/c1-5-7-23-9-13-31(37)27(17-23)29-19-25(11-15-33(29)39)35-21(3)41-22(4)36(42-35)26-12-16-34(40)30(20-26)28-18-24(8-6-2)10-14-32(28)38/h5-6,9-22,35-40H,1-2,7-8H2,3-4H3/t21-,22-,35+,36+/m1/s1
InChIKey
GGSCBAFZUOZBIR-XKKCTNAZSA-N
Compound name
2-[2-hydroxy-5-[(2R,3R,5R,6R)-6-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]-3,5-dimethyl-1,4-dioxan-2-yl]phenyl]-4-prop-2-enylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.25116 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.25844 248.3
[M+Na]+ 587.24038 253.3
[M-H]- 563.24388 260.0
[M+NH4]+ 582.28498 246.6
[M+K]+ 603.21432 248.1
[M+H-H2O]+ 547.24842 235.2
[M+HCOO]- 609.24936 257.1
[M+CH3COO]- 623.26501 254.4
[M+Na-2H]- 585.22583 240.3
[M]+ 564.25061 247.8
[M]- 564.25171 247.8
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.