CID 54691105

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

Structural Information

Molecular Formula
C26H30O3
SMILES
CCCC1(CC(=C(C(=O)O1)C(C2CC2)C3=CC=CC=C3)O)CCC4=CC=CC=C4
InChI
InChI=1S/C26H30O3/c1-2-16-26(17-15-19-9-5-3-6-10-19)18-22(27)24(25(28)29-26)23(21-13-14-21)20-11-7-4-8-12-20/h3-12,21,23,27H,2,13-18H2,1H3
InChIKey
GKMGTAHGRJQRHJ-UHFFFAOYSA-N
Compound name
5-[cyclopropyl(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

390.21948 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.22676 191.0
[M+Na]+ 413.20870 196.5
[M-H]- 389.21220 202.3
[M+NH4]+ 408.25330 197.2
[M+K]+ 429.18264 193.2
[M+H-H2O]+ 373.21674 181.9
[M+HCOO]- 435.21768 207.6
[M+CH3COO]- 449.23333 221.3
[M+Na-2H]- 411.19415 192.0
[M]+ 390.21893 193.1
[M]- 390.22003 193.1
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.