CID 54691109

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

Structural Information

Molecular Formula
C23H32O3
SMILES
CCCC1(CC(=C(C(=O)O1)C(C2CCCC2)C3=CC=CC=C3)O)CCC
InChI
InChI=1S/C23H32O3/c1-3-14-23(15-4-2)16-19(24)21(22(25)26-23)20(18-12-8-9-13-18)17-10-6-5-7-11-17/h5-7,10-11,18,20,24H,3-4,8-9,12-16H2,1-2H3
InChIKey
VVOXSYOQWABLLD-UHFFFAOYSA-N
Compound name
5-[cyclopentyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.23514 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.24242 190.0
[M+Na]+ 379.22436 193.0
[M-H]- 355.22786 197.7
[M+NH4]+ 374.26896 204.1
[M+K]+ 395.19830 189.4
[M+H-H2O]+ 339.23240 182.4
[M+HCOO]- 401.23334 205.0
[M+CH3COO]- 415.24899 212.8
[M+Na-2H]- 377.20981 187.3
[M]+ 356.23459 187.8
[M]- 356.23569 187.8
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

No patent data available for this compound.