CID 133145

Yakuchinone a

Structural Information

Molecular Formula
C20H24O3
SMILES
COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=CC=C2)O
InChI
InChI=1S/C20H24O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,22H,5-6,9-11,13H2,1H3
InChIKey
TXELARZTKDBEKS-UHFFFAOYSA-N
Compound name
1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

142
Patents

312.17255 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17983 176.4
[M+Na]+ 335.16177 181.5
[M-H]- 311.16527 181.0
[M+NH4]+ 330.20637 190.1
[M+K]+ 351.13571 177.0
[M+H-H2O]+ 295.16981 168.0
[M+HCOO]- 357.17075 197.0
[M+CH3COO]- 371.18640 205.8
[M+Na-2H]- 333.14722 178.0
[M]+ 312.17200 179.3
[M]- 312.17310 179.3
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