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

literature stripe

Patent stripe

patents stripe