CID 13337758

1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptane-3,5-dione

Structural Information

Molecular Formula
C20H22O4
SMILES
COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC=CC=C2)O
InChI
InChI=1S/C20H22O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,23H,7-8,10-11,14H2,1H3
InChIKey
NMQRUGZIKWUACB-UHFFFAOYSA-N
Compound name
1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

326.1518 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.159076 178.1
[M+Na]+ 349.141018 183.1
[M-H]- 325.144524 182.8
[M+NH4]+ 344.185623 191.0
[M+K]+ 365.114958 179.2
[M+H-H2O]+ 309.149060 169.8
[M+HCOO]- 371.150001 198.1
[M+CH3COO]- 385.165651 208.0
[M+Na-2H]- 347.126466 178.7
[M]+ 326.15125142 181.2
[M]- 326.15234858 181.2
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