CID 54691199

3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-phenethyl-5-(3-phenylpropyl)furan-2-one

Structural Information

Molecular Formula
C31H32O3
SMILES
C1CC1C(C2=CC=CC=C2)C3=C(C(OC3=O)(CCCC4=CC=CC=C4)CCC5=CC=CC=C5)O
InChI
InChI=1S/C31H32O3/c32-29-28(27(26-18-19-26)25-16-8-3-9-17-25)30(33)34-31(29,22-20-24-13-6-2-7-14-24)21-10-15-23-11-4-1-5-12-23/h1-9,11-14,16-17,26-27,32H,10,15,18-22H2
InChIKey
XYRNCDWWGFAQEI-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(2-phenylethyl)-5-(3-phenylpropyl)furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.23514 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.24242 203.1
[M+Na]+ 475.22436 208.4
[M-H]- 451.22786 217.2
[M+NH4]+ 470.26896 208.1
[M+K]+ 491.19830 203.9
[M+H-H2O]+ 435.23240 194.0
[M+HCOO]- 497.23334 221.4
[M+CH3COO]- 511.24899 211.4
[M+Na-2H]- 473.20981 202.1
[M]+ 452.23459 206.1
[M]- 452.23569 206.1
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.