CID 10646095

Perrottetin e

Structural Information

Molecular Formula
C28H26O4
SMILES
C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CCC4=CC(=CC=C4)O)O
InChI
InChI=1S/C28H26O4/c29-24-5-1-3-21(17-24)8-7-20-11-14-26(15-12-20)32-28-19-23(13-16-27(28)31)10-9-22-4-2-6-25(30)18-22/h1-6,11-19,29-31H,7-10H2
InChIKey
OCZHVLYTYFWOAX-UHFFFAOYSA-N
Compound name
4-[2-(3-hydroxyphenyl)ethyl]-2-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

426.1831 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.19038 205.7
[M+Na]+ 449.17232 211.1
[M-H]- 425.17582 214.2
[M+NH4]+ 444.21692 212.7
[M+K]+ 465.14626 203.8
[M+H-H2O]+ 409.18036 194.5
[M+HCOO]- 471.18130 223.5
[M+CH3COO]- 485.19695 213.4
[M+Na-2H]- 447.15777 206.1
[M]+ 426.18255 205.9
[M]- 426.18365 205.9
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