CID 54691108

5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2-phenethyl-2-propyl-3h-pyran-6-one

Structural Information

Molecular Formula
C28H34O3
SMILES
CCCC1(CC(=C(C(=O)O1)C(C2CCCC2)C3=CC=CC=C3)O)CCC4=CC=CC=C4
InChI
InChI=1S/C28H34O3/c1-2-18-28(19-17-21-11-5-3-6-12-21)20-24(29)26(27(30)31-28)25(23-15-9-10-16-23)22-13-7-4-8-14-22/h3-8,11-14,23,25,29H,2,9-10,15-20H2,1H3
InChIKey
APDGJPKHVLGLJA-UHFFFAOYSA-N
Compound name
5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.2508 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.25808 206.6
[M+Na]+ 441.24002 208.7
[M-H]- 417.24352 216.9
[M+NH4]+ 436.28462 217.4
[M+K]+ 457.21396 203.7
[M+H-H2O]+ 401.24806 196.9
[M+HCOO]- 463.24900 221.1
[M+CH3COO]- 477.26465 214.0
[M+Na-2H]- 439.22547 203.0
[M]+ 418.25025 203.3
[M]- 418.25135 203.3
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

No patent data available for this compound.