CID 5319430

5-methoxy-1,7-diphenyl-3-heptanone

Structural Information

Molecular Formula
C20H24O2
SMILES
COC(CCC1=CC=CC=C1)CC(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C20H24O2/c1-22-20(15-13-18-10-6-3-7-11-18)16-19(21)14-12-17-8-4-2-5-9-17/h2-11,20H,12-16H2,1H3
InChIKey
PVYORFBABSDDNC-UHFFFAOYSA-N
Compound name
5-methoxy-1,7-diphenylheptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

296.17764 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.18492 174.0
[M+Na]+ 319.16686 177.6
[M-H]- 295.17036 179.3
[M+NH4]+ 314.21146 188.4
[M+K]+ 335.14080 173.7
[M+H-H2O]+ 279.17490 165.4
[M+HCOO]- 341.17584 194.9
[M+CH3COO]- 355.19149 204.8
[M+Na-2H]- 317.15231 176.2
[M]+ 296.17709 176.0
[M]- 296.17819 176.0
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