CID 54691107

Schembl6174510

Structural Information

Molecular Formula
C25H30O3
SMILES
CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC=CC=C2)O)CCC3=CC=CC=C3
InChI
InChI=1S/C25H30O3/c1-3-16-25(17-15-19-11-7-5-8-12-19)18-22(26)23(24(27)28-25)21(4-2)20-13-9-6-10-14-20/h5-14,21,26H,3-4,15-18H2,1-2H3
InChIKey
LUVPETPCXKTVRE-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(2-phenylethyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

378.21948 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.22676 195.9
[M+Na]+ 401.20870 200.2
[M-H]- 377.21220 203.9
[M+NH4]+ 396.25330 207.2
[M+K]+ 417.18264 196.0
[M+H-H2O]+ 361.21674 186.4
[M+HCOO]- 423.21768 212.3
[M+CH3COO]- 437.23333 218.2
[M+Na-2H]- 399.19415 196.4
[M]+ 378.21893 196.4
[M]- 378.22003 196.4
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.