CID 3007348

Chembl3272553

Structural Information

Molecular Formula
C21H24O3
SMILES
CCC(=O)C(CC1=CC=C(C=C1)CC2=CC=C(C=C2)O)C(=O)CC
InChI
InChI=1S/C21H24O3/c1-3-20(23)19(21(24)4-2)14-17-7-5-15(6-8-17)13-16-9-11-18(22)12-10-16/h5-12,19,22H,3-4,13-14H2,1-2H3
InChIKey
USPUWMYDWHFTRG-UHFFFAOYSA-N
Compound name
4-[[4-[(4-hydroxyphenyl)methyl]phenyl]methyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

324.17255 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17983 179.3
[M+Na]+ 347.16177 183.8
[M-H]- 323.16527 183.9
[M+NH4]+ 342.20637 192.3
[M+K]+ 363.13571 179.6
[M+H-H2O]+ 307.16981 171.2
[M+HCOO]- 369.17075 197.8
[M+CH3COO]- 383.18640 209.8
[M+Na-2H]- 345.14722 178.1
[M]+ 324.17200 180.8
[M]- 324.17310 180.8
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.