CID 5319454

83161-95-9

Structural Information

Molecular Formula
C21H26O4
SMILES
COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)OC)O
InChI
InChI=1S/C21H26O4/c1-24-19(12-9-17-10-13-20(23)21(14-17)25-2)15-18(22)11-8-16-6-4-3-5-7-16/h3-7,10,13-14,19,23H,8-9,11-12,15H2,1-2H3
InChIKey
XYIISUAVSYEQLI-UHFFFAOYSA-N
Compound name
7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

342.1831 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.19038 184.1
[M+Na]+ 365.17232 188.3
[M-H]- 341.17582 188.5
[M+NH4]+ 360.21692 196.3
[M+K]+ 381.14626 184.8
[M+H-H2O]+ 325.18036 175.4
[M+HCOO]- 387.18130 203.5
[M+CH3COO]- 401.19695 211.7
[M+Na-2H]- 363.15777 184.0
[M]+ 342.18255 188.2
[M]- 342.18365 188.2
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.