CID 54691104

Schembl6175679

Structural Information

Molecular Formula
C25H28O3
SMILES
CCCC1(CC(=C(C(=O)O1)C(C=C)C2=CC=CC=C2)O)CCC3=CC=CC=C3
InChI
InChI=1S/C25H28O3/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/h4-14,21,26H,2-3,15-18H2,1H3
InChIKey
JMDSLWXUUIGCIE-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(2-phenylethyl)-5-(1-phenylprop-2-enyl)-2-propyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

376.20386 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.21114 194.7
[M+Na]+ 399.19308 199.3
[M-H]- 375.19658 202.7
[M+NH4]+ 394.23768 206.0
[M+K]+ 415.16702 194.5
[M+H-H2O]+ 359.20112 185.3
[M+HCOO]- 421.20206 211.3
[M+CH3COO]- 435.21771 217.6
[M+Na-2H]- 397.17853 195.3
[M]+ 376.20331 194.5
[M]- 376.20441 194.5
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