CID 54687914

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

Structural Information

Molecular Formula
C20H26O3
SMILES
CC(C)C1(C(=C(C(=O)O1)C(C2CC2)C3=CC=CC=C3)O)C(C)C
InChI
InChI=1S/C20H26O3/c1-12(2)20(13(3)4)18(21)17(19(22)23-20)16(15-10-11-15)14-8-6-5-7-9-14/h5-9,12-13,15-16,21H,10-11H2,1-4H3
InChIKey
LLEZHHAPPWIIKT-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,5-di(propan-2-yl)furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1882 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 168.3
[M+Na]+ 337.17742 175.6
[M-H]- 313.18092 178.1
[M+NH4]+ 332.22202 180.0
[M+K]+ 353.15136 173.5
[M+H-H2O]+ 297.18546 163.0
[M+HCOO]- 359.18640 185.5
[M+CH3COO]- 373.20205 209.4
[M+Na-2H]- 335.16287 167.2
[M]+ 314.18765 172.4
[M]- 314.18875 172.4
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.