CID 6440365

Yakuchinone b

Structural Information

Molecular Formula
C20H22O3
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)CCCCC2=CC=CC=C2)O
InChI
InChI=1S/C20H22O3/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/h2-4,7-8,11-15,22H,5-6,9-10H2,1H3/b13-11+
InChIKey
OKVCTOBWIAGOMR-ACCUITESSA-N
Compound name
(E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

120
Patents

310.1569 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16418 175.3
[M+Na]+ 333.14612 180.8
[M-H]- 309.14962 180.0
[M+NH4]+ 328.19072 189.1
[M+K]+ 349.12006 175.7
[M+H-H2O]+ 293.15416 167.1
[M+HCOO]- 355.15510 196.1
[M+CH3COO]- 369.17075 204.4
[M+Na-2H]- 331.13157 177.0
[M]+ 310.15635 177.5
[M]- 310.15745 177.5
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