CID 54687918

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

Structural Information

Molecular Formula
C22H22O3
SMILES
CC1(C(=C(C(=O)O1)C(C2CC2)C3=CC=CC=C3)O)CC4=CC=CC=C4
InChI
InChI=1S/C22H22O3/c1-22(14-15-8-4-2-5-9-15)20(23)19(21(24)25-22)18(17-12-13-17)16-10-6-3-7-11-16/h2-11,17-18,23H,12-14H2,1H3
InChIKey
QFKUGAZEMDZNEL-UHFFFAOYSA-N
Compound name
5-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-methylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1569 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.16418 172.3
[M+Na]+ 357.14612 180.5
[M-H]- 333.14962 185.0
[M+NH4]+ 352.19072 182.8
[M+K]+ 373.12006 177.3
[M+H-H2O]+ 317.15416 165.4
[M+HCOO]- 379.15510 192.3
[M+CH3COO]- 393.17075 183.7
[M+Na-2H]- 355.13157 174.0
[M]+ 334.15635 175.5
[M]- 334.15745 175.5
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.